1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea

C24H30ClN5O2 — CID 46339801

IUPAC1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea
SMILESCCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3ccc(C)c(Cl)c3)cc21
InChIInChI=1S/C24H30ClN5O2/c1-4-29-21-14-19(27-23(31)26-17-10-9-16(3)18(25)13-17)20(28-11-7-6-8-12-28)15-22(21)30(5-2)24(29)32/h9-10,13-15H,4-8,11-12H2,1-3H3,(H2,26,27,31)
InChIKeyJZQUUXNREUYOHX-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.44
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea

1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea (PubChem CID 46339801) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea
PubChem CID46339801
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea
SMILESCCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3ccc(C)c(Cl)c3)cc21
InChIInChI=1S/C24H30ClN5O2/c1-4-29-21-14-19(27-23(31)26-17-10-9-16(3)18(25)13-17)20(28-11-7-6-8-12-28)15-22(21)30(5-2)24(29)32/h9-10,13-15H,4-8,11-12H2,1-3H3,(H2,26,27,31)
InChIKeyJZQUUXNREUYOHX-UHFFFAOYSA-N
XLogP5.44
TPSA71.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
CID 50792306
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(3-methylphenyl)urea
CID 50792175
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(4-ethoxyphenyl)urea
CID 46249182
1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
CID 50792267
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-propylurea
CID 50792137
1-butan-2-yl-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea
CID 50792101
methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate
CID 22433362
1-(3-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71807352
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
CID 3895731
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 8895979
1-(3-chloro-4-methylphenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509982
1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 50792297

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea (CID 46339801) is 1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea is CCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3ccc(C)c(Cl)c3)cc21.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea?
The InChIKey is JZQUUXNREUYOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-4-29-21-14-19(27-23(31)26-17-10-9-16(3)18(25)13-17)20(28-11-7-6-8-12-28)15-22(21)30(5-2)24(29)32/h9-10,13-15H,4-8,11-12H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea?
1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea has a molecular weight of 455.99 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea is sourced from PubChem (CID 46339801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).