(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide

C25H29N3O3 — CID 108815030

IUPAC(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
SMILESCCC(N/C=C(/C#N)C(=O)Nc1ccc(OC)c(OC)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H29N3O3/c1-4-22(19-10-9-17-7-5-6-8-18(17)13-19)27-16-20(15-26)25(29)28-21-11-12-23(30-2)24(14-21)31-3/h9-14,16,22,27H,4-8H2,1-3H3,(H,28,29)/b20-16-
InChIKeyPVDBGLDNBWNSFW-SILNSSARSA-N
MW419.53 g/mol
LogP4.67
Rot. Bonds8

About (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide (PubChem CID 108815030) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
PubChem CID108815030
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
SMILESCCC(N/C=C(/C#N)C(=O)Nc1ccc(OC)c(OC)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H29N3O3/c1-4-22(19-10-9-17-7-5-6-8-18(17)13-19)27-16-20(15-26)25(29)28-21-11-12-23(30-2)24(14-21)31-3/h9-14,16,22,27H,4-8H2,1-3H3,(H,28,29)/b20-16-
InChIKeyPVDBGLDNBWNSFW-SILNSSARSA-N
XLogP4.67
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(4-fluorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108851840
(Z)-N-(3-acetylphenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108856679
(Z)-2-cyano-N-(2-methylphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108821356
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848853
(Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108833637
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848165
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108828442
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848055
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848318
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848222
N-(3-chloro-4-methoxyphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108501153
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108835856

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide (CID 108815030) is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide is CCC(N/C=C(/C#N)C(=O)Nc1ccc(OC)c(OC)c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
The InChIKey is PVDBGLDNBWNSFW-SILNSSARSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-22(19-10-9-17-7-5-6-8-18(17)13-19)27-16-20(15-26)25(29)28-21-11-12-23(30-2)24(14-21)31-3/h9-14,16,22,27H,4-8H2,1-3H3,(H,28,29)/b20-16-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide has a molecular weight of 419.53 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide is sourced from PubChem (CID 108815030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).