1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea

C22H29ClN4O2 — CID 55696937

IUPAC1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29ClN4O2/c1-29-21-9-8-19(23)16-20(21)25-22(28)24-10-5-11-26-12-14-27(15-13-26)17-18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15,17H2,1H3,(H2,24,25,28)
InChIKeySBYLLTKZYCMLHG-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.68
Rot. Bonds8

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea (PubChem CID 55696937) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
PubChem CID55696937
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29ClN4O2/c1-29-21-9-8-19(23)16-20(21)25-22(28)24-10-5-11-26-12-14-27(15-13-26)17-18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15,17H2,1H3,(H2,24,25,28)
InChIKeySBYLLTKZYCMLHG-UHFFFAOYSA-N
XLogP3.68
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 22430341
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
N-(5-chloro-2-methoxyphenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110122
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea
CID 55704765
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 50822738
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442
N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921508
N-[1-[3-(4-benzylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55634046
1-(5-chloro-2-methoxyphenyl)-3-[3-(diethylamino)propyl]urea
CID 108875528
3-(5-chloro-2-methoxyanilino)-N-(3-piperazin-1-ylpropyl)propanamide
CID 119394510
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 55633946

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea (CID 55696937) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea is COc1ccc(Cl)cc1NC(=O)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea?
The InChIKey is SBYLLTKZYCMLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-29-21-9-8-19(23)16-20(21)25-22(28)24-10-5-11-26-12-14-27(15-13-26)17-18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15,17H2,1H3,(H2,24,25,28).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea?
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea has a molecular weight of 416.95 g/mol, XLogP of 3.68, 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-(5-chloro-2-methoxyphenyl)urea is sourced from PubChem (CID 55696937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).