3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide

C16H15BrN4O2 — CID 47037254

IUPAC3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2ncccc2C#N)cc1Br
InChIInChI=1S/C16H15BrN4O2/c1-23-14-5-4-11(9-13(14)17)16(22)21-8-7-20-15-12(10-18)3-2-6-19-15/h2-6,9H,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyLMGSSQOAOXOBEV-UHFFFAOYSA-N
MW375.23 g/mol
LogP2.57
Rot. Bonds6

About 3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide

3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide (PubChem CID 47037254) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is 3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide
PubChem CID47037254
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC Name3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2ncccc2C#N)cc1Br
InChIInChI=1S/C16H15BrN4O2/c1-23-14-5-4-11(9-13(14)17)16(22)21-8-7-20-15-12(10-18)3-2-6-19-15/h2-6,9H,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyLMGSSQOAOXOBEV-UHFFFAOYSA-N
XLogP2.57
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide
CID 133295594
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea
CID 55808104
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 46443949
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
N-[2-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55727986
3-bromo-4-methoxy-N-(3-pyridin-3-ylpropyl)benzamide
CID 110607078
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 1139159
N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55729115

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide (CID 47037254) is 3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCNc2ncccc2C#N)cc1Br.
What is the InChIKey of 3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide?
The InChIKey is LMGSSQOAOXOBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c1-23-14-5-4-11(9-13(14)17)16(22)21-8-7-20-15-12(10-18)3-2-6-19-15/h2-6,9H,7-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide?
3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide has a molecular weight of 375.23 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 47037254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).