N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide

C19H28N4O3 — CID 27032497

IUPACN-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(NCCCN1CCCCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H28N4O3/c24-19(20-10-5-13-22-11-3-1-2-4-12-22)15-6-9-17(21-16-7-8-16)18(14-15)23(25)26/h6,9,14,16,21H,1-5,7-8,10-13H2,(H,20,24)
InChIKeyUDICZEHENAKOTR-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.16
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide

N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 27032497) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID27032497
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC NameN-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(NCCCN1CCCCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H28N4O3/c24-19(20-10-5-13-22-11-3-1-2-4-12-22)15-6-9-17(21-16-7-8-16)18(14-15)23(25)26/h6,9,14,16,21H,1-5,7-8,10-13H2,(H,20,24)
InChIKeyUDICZEHENAKOTR-UHFFFAOYSA-N
XLogP3.16
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.16
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

4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51951868
4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide
CID 35513167
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 24533644
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676670
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide
CID 33262710

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide (CID 27032497) is N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide is O=C(NCCCN1CCCCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is UDICZEHENAKOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c24-19(20-10-5-13-22-11-3-1-2-4-12-22)15-6-9-17(21-16-7-8-16)18(14-15)23(25)26/h6,9,14,16,21H,1-5,7-8,10-13H2,(H,20,24).
What are the key properties of N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide?
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 360.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 27032497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).