3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate

C16H22ClN3O4 — CID 56992532

IUPAC3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate
SMILESO=C(Nc1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)OCCCCl
InChIInChI=1S/C16H22ClN3O4/c17-8-5-11-24-16(21)18-13-6-7-14(15(12-13)20(22)23)19-9-3-1-2-4-10-19/h6-7,12H,1-5,8-11H2,(H,18,21)
InChIKeyZSZLVTMGQRRWEF-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.15
Rot. Bonds6

About 3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate

3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate (PubChem CID 56992532) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate.

Molecular Properties

Compound Name3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate
PubChem CID56992532
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate
SMILESO=C(Nc1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)OCCCCl
InChIInChI=1S/C16H22ClN3O4/c17-8-5-11-24-16(21)18-13-6-7-14(15(12-13)20(22)23)19-9-3-1-2-4-10-19/h6-7,12H,1-5,8-11H2,(H,18,21)
InChIKeyZSZLVTMGQRRWEF-UHFFFAOYSA-N
XLogP4.15
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608546
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
CID 122110139

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate?
The IUPAC name of 3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate (CID 56992532) is 3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate.
What is the SMILES notation for 3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate?
The canonical SMILES for 3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate is O=C(Nc1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)OCCCCl.
What is the InChIKey of 3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate?
The InChIKey is ZSZLVTMGQRRWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c17-8-5-11-24-16(21)18-13-6-7-14(15(12-13)20(22)23)19-9-3-1-2-4-10-19/h6-7,12H,1-5,8-11H2,(H,18,21).
What are the key properties of 3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate?
3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate has a molecular weight of 355.82 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate is sourced from PubChem (CID 56992532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).