(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C13H15BrN4O2 — CID 108836868

IUPAC(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1ccc(Br)cn1
InChIInChI=1S/C13H15BrN4O2/c1-20-6-2-5-16-13(19)10(7-15)8-17-12-4-3-11(14)9-18-12/h3-4,8-9H,2,5-6H2,1H3,(H,16,19)(H,17,18)/b10-8-
InChIKeyFNPTVYUPFCOJRA-NTMALXAHSA-N
MW339.19 g/mol
LogP1.82
Rot. Bonds7

About (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide

(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836868) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836868
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1ccc(Br)cn1
InChIInChI=1S/C13H15BrN4O2/c1-20-6-2-5-16-13(19)10(7-15)8-17-12-4-3-11(14)9-18-12/h3-4,8-9H,2,5-6H2,1H3,(H,16,19)(H,17,18)/b10-8-
InChIKeyFNPTVYUPFCOJRA-NTMALXAHSA-N
XLogP1.82
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-cyano-N-(3-methoxypropyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108836709
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836818
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833533
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836870
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836864
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828696
4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid
CID 108846136
(Z)-2-cyano-3-(2,6-diethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836605
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(Z)-3-(4-bromoanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836888
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836513
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 108836868) is (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\Nc1ccc(Br)cn1.
What is the InChIKey of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is FNPTVYUPFCOJRA-NTMALXAHSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-20-6-2-5-16-13(19)10(7-15)8-17-12-4-3-11(14)9-18-12/h3-4,8-9H,2,5-6H2,1H3,(H,16,19)(H,17,18)/b10-8-.
What are the key properties of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 339.19 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).