2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide

C17H17BrN4O2 — CID 133295594

IUPAC2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCNc2ncccc2C#N)c1
InChIInChI=1S/C17H17BrN4O2/c1-24-13-5-6-15(18)14(10-13)17(23)22-9-3-8-21-16-12(11-19)4-2-7-20-16/h2,4-7,10H,3,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyNCBRQMCDQNVGAN-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.96
Rot. Bonds7

About 2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide

2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide (PubChem CID 133295594) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is 2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide
PubChem CID133295594
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCNc2ncccc2C#N)c1
InChIInChI=1S/C17H17BrN4O2/c1-24-13-5-6-15(18)14(10-13)17(23)22-9-3-8-21-16-12(11-19)4-2-7-20-16/h2,4-7,10H,3,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyNCBRQMCDQNVGAN-UHFFFAOYSA-N
XLogP2.96
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.96
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

2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide
CID 133321487
3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide
CID 47037254
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
tert-butyl N-[3-[(3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 115611765
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429716
2-bromo-N-(6-bromohexyl)-5-methoxybenzamide
CID 107847455
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 17221189
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
CID 114147401

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide (CID 133295594) is 2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide is COc1ccc(Br)c(C(=O)NCCCNc2ncccc2C#N)c1.
What is the InChIKey of 2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide?
The InChIKey is NCBRQMCDQNVGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-24-13-5-6-15(18)14(10-13)17(23)22-9-3-8-21-16-12(11-19)4-2-7-20-16/h2,4-7,10H,3,8-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide?
2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide has a molecular weight of 389.25 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide is sourced from PubChem (CID 133295594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).