1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea

C21H27ClN4O — CID 22430349

IUPAC1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCc1ccc(NC(=O)NCCCN2CCN(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H27ClN4O/c1-17-8-9-18(16-20(17)22)24-21(27)23-10-5-11-25-12-14-26(15-13-25)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15H2,1H3,(H2,23,24,27)
InChIKeyLTGFEEMUBQQSFQ-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.98
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea

1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea (PubChem CID 22430349) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
PubChem CID22430349
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCc1ccc(NC(=O)NCCCN2CCN(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H27ClN4O/c1-17-8-9-18(16-20(17)22)24-21(27)23-10-5-11-25-12-14-26(15-13-25)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15H2,1H3,(H2,23,24,27)
InChIKeyLTGFEEMUBQQSFQ-UHFFFAOYSA-N
XLogP3.98
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.98
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

1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044267
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
1-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]urea
CID 110173334
N'-(2-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]oxamide
CID 42390241
2,5-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224466
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea
CID 55739951
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389821
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-3-(3-methoxy-4-methylphenyl)urea
CID 1258258
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22334724
4-(4-phenylpiperazin-1-yl)-N-(3,4,5-trichlorophenyl)butanamide
CID 25169359

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea (CID 22430349) is 1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea is Cc1ccc(NC(=O)NCCCN2CCN(c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The InChIKey is LTGFEEMUBQQSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-17-8-9-18(16-20(17)22)24-21(27)23-10-5-11-25-12-14-26(15-13-25)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15H2,1H3,(H2,23,24,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea has a molecular weight of 386.93 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 22430349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).