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

C22H27N3O3 — CID 16889762

IUPACN-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide
SMILESO=C(NCCCc1ccc(N2CCCCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O3/c26-22(19-8-5-9-21(17-19)25(27)28)23-14-6-7-18-10-12-20(13-11-18)24-15-3-1-2-4-16-24/h5,8-13,17H,1-4,6-7,14-16H2,(H,23,26)
InChIKeyMUDIXXXLUOFLAM-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.34
Rot. Bonds7

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

N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide (PubChem CID 16889762) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide
PubChem CID16889762
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide
SMILESO=C(NCCCc1ccc(N2CCCCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O3/c26-22(19-8-5-9-21(17-19)25(27)28)23-14-6-7-18-10-12-20(13-11-18)24-15-3-1-2-4-16-24/h5,8-13,17H,1-4,6-7,14-16H2,(H,23,26)
InChIKeyMUDIXXXLUOFLAM-UHFFFAOYSA-N
XLogP4.34
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(4-piperidin-1-ylphenyl)propyl]benzamide
CID 16890191
N-[3-[4-(azepan-1-yl)phenyl]propyl]benzamide
CID 16889785
4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide
CID 16889953
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892131
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889539
3-methyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzamide
CID 16890049
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111429688
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide (CID 16889762) is N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide is O=C(NCCCc1ccc(N2CCCCCC2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide?
The InChIKey is MUDIXXXLUOFLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-22(19-8-5-9-21(17-19)25(27)28)23-14-6-7-18-10-12-20(13-11-18)24-15-3-1-2-4-16-24/h5,8-13,17H,1-4,6-7,14-16H2,(H,23,26).
What are the key properties of N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide?
N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide has a molecular weight of 381.48 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 16889762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).