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

C23H30ClN3O2 — CID 22430368

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCC1CCN(Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C23H30ClN3O2/c1-16-4-5-17(2)19(12-16)15-27-10-8-18(9-11-27)14-25-23(28)26-21-13-20(24)6-7-22(21)29-3/h4-7,12-13,18H,8-11,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyJSJBMZPEAGTQLQ-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.00
Rot. Bonds6

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

1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 22430368) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID22430368
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCC1CCN(Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C23H30ClN3O2/c1-16-4-5-17(2)19(12-16)15-27-10-8-18(9-11-27)14-25-23(28)26-21-13-20(24)6-7-22(21)29-3/h4-7,12-13,18H,8-11,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyJSJBMZPEAGTQLQ-UHFFFAOYSA-N
XLogP5.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea (CID 22430368) is 1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea is COc1ccc(Cl)cc1NC(=O)NCC1CCN(Cc2cc(C)ccc2C)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is JSJBMZPEAGTQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-16-4-5-17(2)19(12-16)15-27-10-8-18(9-11-27)14-25-23(28)26-21-13-20(24)6-7-22(21)29-3/h4-7,12-13,18H,8-11,14-15H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 415.97 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 22430368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).