1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea

C28H31N5O4 — CID 3562244

IUPAC1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
SMILESO=C(CCN(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H31N5O4/c34-27(31-19-17-30(18-20-31)21-23-7-3-1-4-8-23)15-16-32(22-24-9-5-2-6-10-24)28(35)29-25-11-13-26(14-12-25)33(36)37/h1-14H,15-22H2,(H,29,35)
InChIKeyHNPHFEYEVYLAKK-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.36
Rot. Bonds9

About 1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea

1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea (PubChem CID 3562244) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
PubChem CID3562244
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
SMILESO=C(CCN(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H31N5O4/c34-27(31-19-17-30(18-20-31)21-23-7-3-1-4-8-23)15-16-32(22-24-9-5-2-6-10-24)28(35)29-25-11-13-26(14-12-25)33(36)37/h1-14H,15-22H2,(H,29,35)
InChIKeyHNPHFEYEVYLAKK-UHFFFAOYSA-N
XLogP4.36
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
6-amino-N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]hexanamide
CID 3932380
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 42699849
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2899810
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 31370271
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 96533749
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea
CID 42700281
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide
CID 4028673
3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoate
CID 6930575

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea (CID 3562244) is 1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea is O=C(CCN(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea?
The InChIKey is HNPHFEYEVYLAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c34-27(31-19-17-30(18-20-31)21-23-7-3-1-4-8-23)15-16-32(22-24-9-5-2-6-10-24)28(35)29-25-11-13-26(14-12-25)33(36)37/h1-14H,15-22H2,(H,29,35).
What are the key properties of 1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea?
1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea has a molecular weight of 501.59 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 3562244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).