4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide

C19H23N5O3 — CID 55829238

IUPAC4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NCc2ccc(N3CCCCCC3)nc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N5O3/c20-19(25)15-6-7-16(17(11-15)24(26)27)21-12-14-5-8-18(22-13-14)23-9-3-1-2-4-10-23/h5-8,11,13,21H,1-4,9-10,12H2,(H2,20,25)
InChIKeyRNTVEKUICQTYJK-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.08
Rot. Bonds6

About 4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide

4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide (PubChem CID 55829238) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
PubChem CID55829238
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NCc2ccc(N3CCCCCC3)nc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N5O3/c20-19(25)15-6-7-16(17(11-15)24(26)27)21-12-14-5-8-18(22-13-14)23-9-3-1-2-4-10-23/h5-8,11,13,21H,1-4,9-10,12H2,(H2,20,25)
InChIKeyRNTVEKUICQTYJK-UHFFFAOYSA-N
XLogP3.08
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093
4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482686
methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate
CID 60504758
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
[4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone
CID 51961110
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine
CID 55829623
4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
6-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 69276901
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide
CID 60505262

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide?
The IUPAC name of 4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide (CID 55829238) is 4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide is NC(=O)c1ccc(NCc2ccc(N3CCCCCC3)nc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide?
The InChIKey is RNTVEKUICQTYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c20-19(25)15-6-7-16(17(11-15)24(26)27)21-12-14-5-8-18(22-13-14)23-9-3-1-2-4-10-23/h5-8,11,13,21H,1-4,9-10,12H2,(H2,20,25).
What are the key properties of 4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide?
4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide has a molecular weight of 369.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide is sourced from PubChem (CID 55829238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).