ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate

C33H42N2O4 — CID 145278111

IUPACethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
SMILESCC.CNc1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)cc2)cc1.O
InChIInChI=1S/C31H34N2O3.C2H6.H2O/c1-32-28-18-16-26(17-19-28)25-14-11-24(12-15-25)22-33(31(35)27-8-4-3-5-9-27)29-10-6-7-23(21-29)13-20-30(34)36-2;1-2;/h6-7,10-21,27,32H,3-5,8-9,22H2,1-2H3;1-2H3;1H2/b20-13+;;
InChIKeyNUDLYLVIMDCKEE-KMLWPLPUSA-N
MW530.71 g/mol
LogP6.90
Rot. Bonds8

About ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate

ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate (PubChem CID 145278111) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate.

Molecular Properties

Compound Nameethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
PubChem CID145278111
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Nameethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
SMILESCC.CNc1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)cc2)cc1.O
InChIInChI=1S/C31H34N2O3.C2H6.H2O/c1-32-28-18-16-26(17-19-28)25-14-11-24(12-15-25)22-33(31(35)27-8-4-3-5-9-27)29-10-6-7-23(21-29)13-20-30(34)36-2;1-2;/h6-7,10-21,27,32H,3-5,8-9,22H2,1-2H3;1-2H3;1H2/b20-13+;;
InChIKeyNUDLYLVIMDCKEE-KMLWPLPUSA-N
XLogP6.90
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 145157215
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10117653
tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 10228969
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 157485393
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-fluoro-4-methylsulfonylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717023
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717080
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10951379
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 118370782
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11731307

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate?
The IUPAC name of ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate (CID 145278111) is ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate.
What is the SMILES notation for ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate?
The canonical SMILES for ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate is CC.CNc1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)cc2)cc1.O.
What is the InChIKey of ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate?
The InChIKey is NUDLYLVIMDCKEE-KMLWPLPUSA-N. The full InChI is InChI=1S/C31H34N2O3.C2H6.H2O/c1-32-28-18-16-26(17-19-28)25-14-11-24(12-15-25)22-33(31(35)27-8-4-3-5-9-27)29-10-6-7-23(21-29)13-20-30(34)36-2;1-2;/h6-7,10-21,27,32H,3-5,8-9,22H2,1-2H3;1-2H3;1H2/b20-13+;;.
What are the key properties of ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate?
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate has a molecular weight of 530.71 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate is sourced from PubChem (CID 145278111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).