(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C23H31N3O3 — CID 108836447

IUPAC(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NC(C)C2CC3CCC2C3)cc1OC
InChIInChI=1S/C23H31N3O3/c1-15(20-11-17-4-6-18(20)10-17)26-14-19(13-24)23(27)25-9-8-16-5-7-21(28-2)22(12-16)29-3/h5,7,12,14-15,17-18,20,26H,4,6,8-11H2,1-3H3,(H,25,27)/b19-14-
InChIKeyUWBUOVLKTHMKDO-RGEXLXHISA-N
MW397.52 g/mol
LogP3.18
Rot. Bonds9

About (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108836447) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID108836447
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NC(C)C2CC3CCC2C3)cc1OC
InChIInChI=1S/C23H31N3O3/c1-15(20-11-17-4-6-18(20)10-17)26-14-19(13-24)23(27)25-9-8-16-5-7-21(28-2)22(12-16)29-3/h5,7,12,14-15,17-18,20,26H,4,6,8-11H2,1-3H3,(H,25,27)/b19-14-
InChIKeyUWBUOVLKTHMKDO-RGEXLXHISA-N
XLogP3.18
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.18
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)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836820
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863547
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838837
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9246100
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 21175171
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
CID 108836388
4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823439
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108836161

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 108836447) is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\NC(C)C2CC3CCC2C3)cc1OC.
What is the InChIKey of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is UWBUOVLKTHMKDO-RGEXLXHISA-N. The full InChI is InChI=1S/C23H31N3O3/c1-15(20-11-17-4-6-18(20)10-17)26-14-19(13-24)23(27)25-9-8-16-5-7-21(28-2)22(12-16)29-3/h5,7,12,14-15,17-18,20,26H,4,6,8-11H2,1-3H3,(H,25,27)/b19-14-.
What are the key properties of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 397.52 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108836447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).