1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea

C20H22N4O4 — CID 166354714

IUPAC1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O4/c25-19(23-13-3-1-2-4-14-23)15-5-7-16(8-6-15)21-20(26)22-17-9-11-18(12-10-17)24(27)28/h5-12H,1-4,13-14H2,(H2,21,22,26)
InChIKeyLNOCUWCVDFGRIO-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.26
Rot. Bonds4

About 1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea

1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea (PubChem CID 166354714) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
PubChem CID166354714
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O4/c25-19(23-13-3-1-2-4-14-23)15-5-7-16(8-6-15)21-20(26)22-17-9-11-18(12-10-17)24(27)28/h5-12H,1-4,13-14H2,(H2,21,22,26)
InChIKeyLNOCUWCVDFGRIO-UHFFFAOYSA-N
XLogP4.26
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 7304298
1-(2-methoxy-4-nitrophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 2957594
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
N-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
4-(phenylcarbamoylamino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532549
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075850
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 171509892

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea (CID 166354714) is 1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea is O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea?
The InChIKey is LNOCUWCVDFGRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-19(23-13-3-1-2-4-14-23)15-5-7-16(8-6-15)21-20(26)22-17-9-11-18(12-10-17)24(27)28/h5-12H,1-4,13-14H2,(H2,21,22,26).
What are the key properties of 1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea?
1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea has a molecular weight of 382.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 166354714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).