1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea

C24H35N5O — CID 55704765

IUPAC1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea
SMILESCc1cc(N(C)C)ccc1NC(=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H35N5O/c1-20-18-22(27(2)3)10-11-23(20)26-24(30)25-12-7-13-28-14-16-29(17-15-28)19-21-8-5-4-6-9-21/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H2,25,26,30)
InChIKeyVBTXRFYDYQHKPU-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.39
Rot. Bonds8

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea (PubChem CID 55704765) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea
PubChem CID55704765
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea
SMILESCc1cc(N(C)C)ccc1NC(=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H35N5O/c1-20-18-22(27(2)3)10-11-23(20)26-24(30)25-12-7-13-28-14-16-29(17-15-28)19-21-8-5-4-6-9-21/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H2,25,26,30)
InChIKeyVBTXRFYDYQHKPU-UHFFFAOYSA-N
XLogP3.39
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 52624384
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 99797997
4-[3-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044243
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 46447531
1-(4-chloro-2-methylphenyl)-3-(3-phenylpropyl)urea
CID 108990499
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
1-[4-(dimethylamino)-2-methylphenyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea
CID 86886318
1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
CID 119902437

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea (CID 55704765) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea is Cc1cc(N(C)C)ccc1NC(=O)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea?
The InChIKey is VBTXRFYDYQHKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-20-18-22(27(2)3)10-11-23(20)26-24(30)25-12-7-13-28-14-16-29(17-15-28)19-21-8-5-4-6-9-21/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea?
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea has a molecular weight of 409.58 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea is sourced from PubChem (CID 55704765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).