4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide

C15H15BrN4O3 — CID 133275173

IUPAC4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide
SMILESO=C(NCCCNc1ncccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN4O3/c16-12-6-4-11(5-7-12)15(21)19-10-2-9-18-14-13(20(22)23)3-1-8-17-14/h1,3-8H,2,9-10H2,(H,17,18)(H,19,21)
InChIKeyVBRAANRTIQSFAK-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.98
Rot. Bonds7

About 4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide

4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide (PubChem CID 133275173) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide
PubChem CID133275173
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide
SMILESO=C(NCCCNc1ncccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN4O3/c16-12-6-4-11(5-7-12)15(21)19-10-2-9-18-14-13(20(22)23)3-1-8-17-14/h1,3-8H,2,9-10H2,(H,17,18)(H,19,21)
InChIKeyVBRAANRTIQSFAK-UHFFFAOYSA-N
XLogP2.98
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309
N-(4-bromophenyl)-3-[(3-nitro-2-pyridinyl)amino]propanamide
CID 47059548
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310
4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037
2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid
CID 28854164
2-[3-[(4-fluorobenzoyl)amino]propylamino]-N-methylpyridine-3-carboxamide
CID 133321682
N-[3-(methoxymethoxy)propyl]-3-nitropyridin-2-amine
CID 125423794
3-nitro-N-(3-pyrazol-1-ylpropyl)pyridin-2-amine
CID 112684451
1-butyl-3-(3-nitro-2-pyridinyl)urea
CID 134104979
3-nitro-N-(5-piperidin-1-ylpentyl)pyridin-2-amine
CID 11361048
N-(4-bromo-2-methylphenyl)-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9195968
N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide
CID 3138172

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide (CID 133275173) is 4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide is O=C(NCCCNc1ncccc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide?
The InChIKey is VBRAANRTIQSFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c16-12-6-4-11(5-7-12)15(21)19-10-2-9-18-14-13(20(22)23)3-1-8-17-14/h1,3-8H,2,9-10H2,(H,17,18)(H,19,21).
What are the key properties of 4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide?
4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide has a molecular weight of 379.21 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide is sourced from PubChem (CID 133275173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).