(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C19H25N3O2 — CID 108840865

IUPAC(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\NC2CCCCCC2)cc1
InChIInChI=1S/C19H25N3O2/c1-24-18-10-8-15(9-11-18)13-22-19(23)16(12-20)14-21-17-6-4-2-3-5-7-17/h8-11,14,17,21H,2-7,13H2,1H3,(H,22,23)/b16-14-
InChIKeyUCTCOVAHHMQFKP-PEZBUJJGSA-N
MW327.43 g/mol
LogP3.03
Rot. Bonds6

About (Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 108840865) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID108840865
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\NC2CCCCCC2)cc1
InChIInChI=1S/C19H25N3O2/c1-24-18-10-8-15(9-11-18)13-22-19(23)16(12-20)14-21-17-6-4-2-3-5-7-17/h8-11,14,17,21H,2-7,13H2,1H3,(H,22,23)/b16-14-
InChIKeyUCTCOVAHHMQFKP-PEZBUJJGSA-N
XLogP3.03
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methyl]-3-[(2-methylcyclohexyl)amino]prop-2-enamide
CID 108840798
(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828602
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108840824
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108840661
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108840848
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840704
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839061
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
CID 108842324

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 108840865) is (Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\NC2CCCCCC2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is UCTCOVAHHMQFKP-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-24-18-10-8-15(9-11-18)13-22-19(23)16(12-20)14-21-17-6-4-2-3-5-7-17/h8-11,14,17,21H,2-7,13H2,1H3,(H,22,23)/b16-14-.
What are the key properties of (Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 327.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 108840865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).