ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile

C57H87N5O13S — CID 177009026

IUPACethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile
SMILESC=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC=O)C1.C=C(C)C(=O)OCCOC(C)(C)C(=O)NCC1CCCC(CNC=O)C1.CC.COCC(O)CSCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23NO3S.C19H32N2O5.C16H26N2O5.C2H6/c1-23-14-19(22)15-25-12-2-11-24-20-9-7-18(8-10-20)17-5-3-16(13-21)4-6-17;1-14(2)17(23)25-8-9-26-19(3,4)18(24)21-12-16-7-5-6-15(10-16)11-20-13-22;1-12(2)15(20)22-6-7-23-16(21)18-10-14-5-3-4-13(8-14)9-17-11-19;1-2/h3-10,19,22H,2,11-12,14-15H2,1H3;13,15-16H,1,5-12H2,2-4H3,(H,20,22)(H,21,24);11,13-14H,1,3-10H2,2H3,(H,17,19)(H,18,21);1-2H3
InChIKeyVIERAQUIGACXIH-UHFFFAOYSA-N
MW1082.41 g/mol
LogP7.71
Rot. Bonds30

About ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile

ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile (PubChem CID 177009026) has the molecular formula C57H87N5O13S and a molecular weight of 1082.41 g/mol. Its IUPAC name is ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile.

Molecular Properties

Compound Nameethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile
PubChem CID177009026
Molecular FormulaC57H87N5O13S
Molecular Weight1082.41 g/mol
Exact Mass1081.60
IUPAC Nameethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile
SMILESC=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC=O)C1.C=C(C)C(=O)OCCOC(C)(C)C(=O)NCC1CCCC(CNC=O)C1.CC.COCC(O)CSCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23NO3S.C19H32N2O5.C16H26N2O5.C2H6/c1-23-14-19(22)15-25-12-2-11-24-20-9-7-18(8-10-20)17-5-3-16(13-21)4-6-17;1-14(2)17(23)25-8-9-26-19(3,4)18(24)21-12-16-7-5-6-15(10-16)11-20-13-22;1-12(2)15(20)22-6-7-23-16(21)18-10-14-5-3-4-13(8-14)9-17-11-19;1-2/h3-10,19,22H,2,11-12,14-15H2,1H3;13,15-16H,1,5-12H2,2-4H3,(H,20,22)(H,21,24);11,13-14H,1,3-10H2,2H3,(H,17,19)(H,18,21);1-2H3
InChIKeyVIERAQUIGACXIH-UHFFFAOYSA-N
XLogP7.71
TPSA249.94 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.41
LogP ≤ 57.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile?
The IUPAC name of ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile (CID 177009026) is ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile.
What is the SMILES notation for ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile?
The canonical SMILES for ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile is C=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC=O)C1.C=C(C)C(=O)OCCOC(C)(C)C(=O)NCC1CCCC(CNC=O)C1.CC.COCC(O)CSCCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile?
The InChIKey is VIERAQUIGACXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S.C19H32N2O5.C16H26N2O5.C2H6/c1-23-14-19(22)15-25-12-2-11-24-20-9-7-18(8-10-20)17-5-3-16(13-21)4-6-17;1-14(2)17(23)25-8-9-26-19(3,4)18(24)21-12-16-7-5-6-15(10-16)11-20-13-22;1-12(2)15(20)22-6-7-23-16(21)18-10-14-5-3-4-13(8-14)9-17-11-19;1-2/h3-10,19,22H,2,11-12,14-15H2,1H3;13,15-16H,1,5-12H2,2-4H3,(H,20,22)(H,21,24);11,13-14H,1,3-10H2,2H3,(H,17,19)(H,18,21);1-2H3.
What are the key properties of ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile?
ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile has a molecular weight of 1082.41 g/mol, XLogP of 7.71, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile is sourced from PubChem (CID 177009026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).