(E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane

C42H52N10O6 — CID 161209809

IUPAC(E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane
SMILESC.C.CCCC(NC(=O)/C(C#N)=C/c1ncc[nH]1)c1ccc(O)cc1.CCCC(NC(=O)/C(C#N)=C/c1ncc[nH]1)c1ccc(OCOC)cc1.O=Cc1ncc[nH]1
InChIInChI=1S/C19H22N4O3.C17H18N4O2.C4H4N2O.2CH4/c1-3-4-17(14-5-7-16(8-6-14)26-13-25-2)23-19(24)15(12-20)11-18-21-9-10-22-18;1-2-3-15(12-4-6-14(22)7-5-12)21-17(23)13(11-18)10-16-19-8-9-20-16;7-3-4-5-1-2-6-4;;/h5-11,17H,3-4,13H2,1-2H3,(H,21,22)(H,23,24);4-10,15,22H,2-3H2,1H3,(H,19,20)(H,21,23);1-3H,(H,5,6);2*1H4/b15-11+;13-10+;;;
InChIKeyUWBWRPJCVJUSIU-BNLHSYALSA-N
MW792.94 g/mol
LogP7.13
Rot. Bonds16

About (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane

(E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane (PubChem CID 161209809) has the molecular formula C42H52N10O6 and a molecular weight of 792.94 g/mol. Its IUPAC name is (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane.

Molecular Properties

Compound Name(E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane
PubChem CID161209809
Molecular FormulaC42H52N10O6
Molecular Weight792.94 g/mol
Exact Mass792.41
IUPAC Name(E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane
SMILESC.C.CCCC(NC(=O)/C(C#N)=C/c1ncc[nH]1)c1ccc(O)cc1.CCCC(NC(=O)/C(C#N)=C/c1ncc[nH]1)c1ccc(OCOC)cc1.O=Cc1ncc[nH]1
InChIInChI=1S/C19H22N4O3.C17H18N4O2.C4H4N2O.2CH4/c1-3-4-17(14-5-7-16(8-6-14)26-13-25-2)23-19(24)15(12-20)11-18-21-9-10-22-18;1-2-3-15(12-4-6-14(22)7-5-12)21-17(23)13(11-18)10-16-19-8-9-20-16;7-3-4-5-1-2-6-4;;/h5-11,17H,3-4,13H2,1-2H3,(H,21,22)(H,23,24);4-10,15,22H,2-3H2,1H3,(H,19,20)(H,21,23);1-3H,(H,5,6);2*1H4/b15-11+;13-10+;;;
InChIKeyUWBWRPJCVJUSIU-BNLHSYALSA-N
XLogP7.13
TPSA247.58 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 57.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane with MolForge

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Related Compounds

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
CID 56947534
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578
2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
CID 123441763
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
CID 123267920
2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid
CID 156654172
2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
CID 123140383
3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide
CID 167312565
(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 122462004
(E)-2-cyano-3-(6-iodo-2-pyridinyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 88571631

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane?
The IUPAC name of (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane (CID 161209809) is (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane.
What is the SMILES notation for (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane?
The canonical SMILES for (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane is C.C.CCCC(NC(=O)/C(C#N)=C/c1ncc[nH]1)c1ccc(O)cc1.CCCC(NC(=O)/C(C#N)=C/c1ncc[nH]1)c1ccc(OCOC)cc1.O=Cc1ncc[nH]1.
What is the InChIKey of (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane?
The InChIKey is UWBWRPJCVJUSIU-BNLHSYALSA-N. The full InChI is InChI=1S/C19H22N4O3.C17H18N4O2.C4H4N2O.2CH4/c1-3-4-17(14-5-7-16(8-6-14)26-13-25-2)23-19(24)15(12-20)11-18-21-9-10-22-18;1-2-3-15(12-4-6-14(22)7-5-12)21-17(23)13(11-18)10-16-19-8-9-20-16;7-3-4-5-1-2-6-4;;/h5-11,17H,3-4,13H2,1-2H3,(H,21,22)(H,23,24);4-10,15,22H,2-3H2,1H3,(H,19,20)(H,21,23);1-3H,(H,5,6);2*1H4/b15-11+;13-10+;;;.
What are the key properties of (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane?
(E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane has a molecular weight of 792.94 g/mol, XLogP of 7.13, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[1-(4-hydroxyphenyl)butyl]-3-(1H-imidazol-2-yl)prop-2-enamide;(E)-2-cyano-3-(1H-imidazol-2-yl)-N-[1-[4-(methoxymethoxy)phenyl]butyl]prop-2-enamide;1H-imidazole-2-carbaldehyde;methane is sourced from PubChem (CID 161209809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).