(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C14H17ClN4O2 — CID 108836632

IUPAC(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1ccc(N)cc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-21-6-2-5-18-14(20)10(8-16)9-19-13-4-3-11(17)7-12(13)15/h3-4,7,9,19H,2,5-6,17H2,1H3,(H,18,20)/b10-9-
InChIKeyCBVSDBWLDGMFCL-KTKRTIGZSA-N
MW308.77 g/mol
LogP1.89
Rot. Bonds7

About (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836632) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836632
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1ccc(N)cc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-21-6-2-5-18-14(20)10(8-16)9-19-13-4-3-11(17)7-12(13)15/h3-4,7,9,19H,2,5-6,17H2,1H3,(H,18,20)/b10-9-
InChIKeyCBVSDBWLDGMFCL-KTKRTIGZSA-N
XLogP1.89
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836633
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836818
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829205
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829577
(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842194
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836870
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836588
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836513
(Z)-3-(4-amino-2-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827724

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 108836632) is (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\Nc1ccc(N)cc1Cl.
What is the InChIKey of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is CBVSDBWLDGMFCL-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-21-6-2-5-18-14(20)10(8-16)9-19-13-4-3-11(17)7-12(13)15/h3-4,7,9,19H,2,5-6,17H2,1H3,(H,18,20)/b10-9-.
What are the key properties of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 308.77 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).