1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea

C23H30ClN3O — CID 1258415

IUPAC1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCC2CCN(Cc3cc(C)ccc3Cl)CC2)c(C)c1
InChIInChI=1S/C23H30ClN3O/c1-16-5-7-22(18(3)12-16)26-23(28)25-14-19-8-10-27(11-9-19)15-20-13-17(2)4-6-21(20)24/h4-7,12-13,19H,8-11,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyOGMPHYQPNSUBSE-UHFFFAOYSA-N
MW399.97 g/mol
LogP5.30
Rot. Bonds5

About 1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea

1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea (PubChem CID 1258415) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea
PubChem CID1258415
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCC2CCN(Cc3cc(C)ccc3Cl)CC2)c(C)c1
InChIInChI=1S/C23H30ClN3O/c1-16-5-7-22(18(3)12-16)26-23(28)25-14-19-8-10-27(11-9-19)15-20-13-17(2)4-6-21(20)24/h4-7,12-13,19H,8-11,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyOGMPHYQPNSUBSE-UHFFFAOYSA-N
XLogP5.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea?
The IUPAC name of 1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea (CID 1258415) is 1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea?
The canonical SMILES for 1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NCC2CCN(Cc3cc(C)ccc3Cl)CC2)c(C)c1.
What is the InChIKey of 1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea?
The InChIKey is OGMPHYQPNSUBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-16-5-7-22(18(3)12-16)26-23(28)25-14-19-8-10-27(11-9-19)15-20-13-17(2)4-6-21(20)24/h4-7,12-13,19H,8-11,14-15H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea?
1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea has a molecular weight of 399.97 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-chloro-5-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(2,4-dimethylphenyl)urea is sourced from PubChem (CID 1258415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).