(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide

C21H16ClN3O — CID 108839715

IUPAC(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1cccc2ccccc12)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O/c22-18-10-8-15(9-11-18)13-25-21(26)17(12-23)14-24-20-7-3-5-16-4-1-2-6-19(16)20/h1-11,14,24H,13H2,(H,25,26)/b17-14-
InChIKeyMJTKTRVHOCLWLE-VKAVYKQESA-N
MW361.83 g/mol
LogP4.63
Rot. Bonds5

About (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide

(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide (PubChem CID 108839715) has the molecular formula C21H16ClN3O and a molecular weight of 361.83 g/mol. Its IUPAC name is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
PubChem CID108839715
Molecular FormulaC21H16ClN3O
Molecular Weight361.83 g/mol
Exact Mass361.10
IUPAC Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1cccc2ccccc12)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O/c22-18-10-8-15(9-11-18)13-25-21(26)17(12-23)14-24-20-7-3-5-16-4-1-2-6-19(16)20/h1-11,14,24H,13H2,(H,25,26)/b17-14-
InChIKeyMJTKTRVHOCLWLE-VKAVYKQESA-N
XLogP4.63
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108839528
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108839743
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108839756
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108842160
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
2-[[(Z)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enoyl]amino]acetic acid
CID 108844136
(Z)-N-(2-chlorophenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108824467
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108839816
(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839732
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840690
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide (CID 108839715) is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide is N#C/C(=C/Nc1cccc2ccccc12)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide?
The InChIKey is MJTKTRVHOCLWLE-VKAVYKQESA-N. The full InChI is InChI=1S/C21H16ClN3O/c22-18-10-8-15(9-11-18)13-25-21(26)17(12-23)14-24-20-7-3-5-16-4-1-2-6-19(16)20/h1-11,14,24H,13H2,(H,25,26)/b17-14-.
What are the key properties of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide?
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide has a molecular weight of 361.83 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide is sourced from PubChem (CID 108839715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).