1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea

C21H27ClN4O — CID 2979250

IUPAC1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea
SMILESO=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1
InChIInChI=1S/C21H27ClN4O/c22-20-10-5-4-7-18(20)17-26-15-13-25(14-16-26)12-6-11-23-21(27)24-19-8-2-1-3-9-19/h1-5,7-10H,6,11-17H2,(H2,23,24,27)
InChIKeyYZKIGMDYLCTXCN-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.67
Rot. Bonds7

About 1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea

1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea (PubChem CID 2979250) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea
PubChem CID2979250
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea
SMILESO=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1
InChIInChI=1S/C21H27ClN4O/c22-20-10-5-4-7-18(20)17-26-15-13-25(14-16-26)12-6-11-23-21(27)24-19-8-2-1-3-9-19/h1-5,7-10H,6,11-17H2,(H2,23,24,27)
InChIKeyYZKIGMDYLCTXCN-UHFFFAOYSA-N
XLogP3.67
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.67
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

Pencycuron
CID 91692
N-(3-Chlorophenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 594820
1-[(4-Chlorophenyl)methyl]-3-phenylurea
CID 4150009
3-[2-(Butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23383556
N-(4-chlorophenethyl)-N'-(4-chlorophenyl)urea
CID 2805176
3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
1-Benzyl-3-(4-chlorophenyl)urea
CID 730667
1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
CID 57339424
8-[(2,6-Dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190599
8-[(2,6-Dichlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190600
8-[(2,6-Dichlorophenyl)methyl]-1-phenyl-3-[2-(propan-2-ylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190601
3-{2-[(Cyclopropylmethyl)amino]ethyl}-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190602

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea?
The IUPAC name of 1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea (CID 2979250) is 1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea?
The canonical SMILES for 1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea is O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1.
What is the InChIKey of 1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea?
The InChIKey is YZKIGMDYLCTXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c22-20-10-5-4-7-18(20)17-26-15-13-25(14-16-26)12-6-11-23-21(27)24-19-8-2-1-3-9-19/h1-5,7-10H,6,11-17H2,(H2,23,24,27).
What are the key properties of 1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea?
1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea has a molecular weight of 386.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-phenylurea is sourced from PubChem (CID 2979250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).