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

C20H22N4O4 — CID 171509892

IUPAC1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
SMILESCC1CCN(C(=O)c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)CC1
InChIInChI=1S/C20H22N4O4/c1-14-9-11-23(12-10-14)19(25)15-3-2-4-17(13-15)22-20(26)21-16-5-7-18(8-6-16)24(27)28/h2-8,13-14H,9-12H2,1H3,(H2,21,22,26)
InChIKeyIFFBKBUUNZILCO-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.11
Rot. Bonds4

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

1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea (PubChem CID 171509892) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
PubChem CID171509892
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
SMILESCC1CCN(C(=O)c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)CC1
InChIInChI=1S/C20H22N4O4/c1-14-9-11-23(12-10-14)19(25)15-3-2-4-17(13-15)22-20(26)21-16-5-7-18(8-6-16)24(27)28/h2-8,13-14H,9-12H2,1H3,(H2,21,22,26)
InChIKeyIFFBKBUUNZILCO-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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

(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4019473
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 17179803
N-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
N-(4-acetamidophenyl)-2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetamide
CID 54843300
1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 46851822
2-anilino-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54810526
cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28637437
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841292
2-(4-fluoroanilino)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54813298

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea (CID 171509892) is 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea is CC1CCN(C(=O)c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)CC1.
What is the InChIKey of 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea?
The InChIKey is IFFBKBUUNZILCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-14-9-11-23(12-10-14)19(25)15-3-2-4-17(13-15)22-20(26)21-16-5-7-18(8-6-16)24(27)28/h2-8,13-14H,9-12H2,1H3,(H2,21,22,26).
What are the key properties of 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea?
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea has a molecular weight of 382.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 171509892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).