azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone

C20H24N4O3 — CID 51124562

IUPACazepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
SMILESCC(Nc1ccc(C(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C20H24N4O3/c1-15(17-8-4-5-11-21-17)22-18-10-9-16(14-19(18)24(26)27)20(25)23-12-6-2-3-7-13-23/h4-5,8-11,14-15,22H,2-3,6-7,12-13H2,1H3
InChIKeyBRCHPJKUYQEPJT-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.18
Rot. Bonds5

About azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone

azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone (PubChem CID 51124562) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
PubChem CID51124562
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameazepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
SMILESCC(Nc1ccc(C(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C20H24N4O3/c1-15(17-8-4-5-11-21-17)22-18-10-9-16(14-19(18)24(26)27)20(25)23-12-6-2-3-7-13-23/h4-5,8-11,14-15,22H,2-3,6-7,12-13H2,1H3
InChIKeyBRCHPJKUYQEPJT-UHFFFAOYSA-N
XLogP4.18
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
(4-methylpiperidin-1-yl)-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124570
[4-(aminomethyl)piperidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119422959
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 120657898
[2-(aminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119631171
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 120803660
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 119648833
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55997944
3-nitro-N-piperidin-3-yl-4-(1-pyridin-2-ylethylamino)benzamide
CID 119424565
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone (CID 51124562) is azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone is CC(Nc1ccc(C(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone?
The InChIKey is BRCHPJKUYQEPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15(17-8-4-5-11-21-17)22-18-10-9-16(14-19(18)24(26)27)20(25)23-12-6-2-3-7-13-23/h4-5,8-11,14-15,22H,2-3,6-7,12-13H2,1H3.
What are the key properties of azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone?
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone has a molecular weight of 368.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone is sourced from PubChem (CID 51124562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).