1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea

C27H32N4O — CID 110173228

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea
SMILESO=C(NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C27H32N4O/c32-27(29-25-15-8-3-9-16-25)28-17-10-18-30-19-21-31(22-20-30)26(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,26H,10,17-22H2,(H2,28,29,32)
InChIKeyJDHSOPZUKFSVDC-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.61
Rot. Bonds8

About 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea (PubChem CID 110173228) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea
PubChem CID110173228
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea
SMILESO=C(NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C27H32N4O/c32-27(29-25-15-8-3-9-16-25)28-17-10-18-30-19-21-31(22-20-30)26(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,26H,10,17-22H2,(H2,28,29,32)
InChIKeyJDHSOPZUKFSVDC-UHFFFAOYSA-N
XLogP4.61
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
CID 19700573
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
CID 2967030
1-benzhydryl-4-octylpiperazine
CID 12006583
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylurea
CID 51333998
1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
CID 94813321
3-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 24588553
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-benzhydryl-4-butylpiperazine
CID 13416419
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide
CID 54239321
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea (CID 110173228) is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea is O=C(NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea?
The InChIKey is JDHSOPZUKFSVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c32-27(29-25-15-8-3-9-16-25)28-17-10-18-30-19-21-31(22-20-30)26(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,26H,10,17-22H2,(H2,28,29,32).
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea?
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea has a molecular weight of 428.58 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea is sourced from PubChem (CID 110173228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).