(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide

C13H15ClN4O — CID 108834437

IUPAC(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1cccnc1Cl
InChIInChI=1S/C13H15ClN4O/c1-3-9(2)18-13(19)10(7-15)8-17-11-5-4-6-16-12(11)14/h4-6,8-9,17H,3H2,1-2H3,(H,18,19)/b10-8-
InChIKeyUWCIWOWJIAUOEW-NTMALXAHSA-N
MW278.74 g/mol
LogP2.47
Rot. Bonds5

About (Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide

(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide (PubChem CID 108834437) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is (Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide
PubChem CID108834437
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1cccnc1Cl
InChIInChI=1S/C13H15ClN4O/c1-3-9(2)18-13(19)10(7-15)8-17-11-5-4-6-16-12(11)14/h4-6,8-9,17H,3H2,1-2H3,(H,18,19)/b10-8-
InChIKeyUWCIWOWJIAUOEW-NTMALXAHSA-N
XLogP2.47
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

2-[[(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845559
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817314
(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
(Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108834527
3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108834291
(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide
CID 108834405
(Z)-N-butan-2-yl-3-(tert-butylamino)-2-cyanoprop-2-enamide
CID 108834349
(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 108834620
(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108834391
(Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108834528
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108834366

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide (CID 108834437) is (Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide is CCC(C)NC(=O)/C(C#N)=C\Nc1cccnc1Cl.
What is the InChIKey of (Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide?
The InChIKey is UWCIWOWJIAUOEW-NTMALXAHSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-3-9(2)18-13(19)10(7-15)8-17-11-5-4-6-16-12(11)14/h4-6,8-9,17H,3H2,1-2H3,(H,18,19)/b10-8-.
What are the key properties of (Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide?
(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide has a molecular weight of 278.74 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108834437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).