1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea

C24H32ClN3O — CID 70653361

IUPAC1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea
SMILESCc1c(Cl)cccc1C(C)NC(=O)N(Cc1ccccc1)C1CCN(C)CC1C
InChIInChI=1S/C24H32ClN3O/c1-17-15-27(4)14-13-23(17)28(16-20-9-6-5-7-10-20)24(29)26-19(3)21-11-8-12-22(25)18(21)2/h5-12,17,19,23H,13-16H2,1-4H3,(H,26,29)
InChIKeySPEVRSRCMGUEOG-UHFFFAOYSA-N
MW413.99 g/mol
LogP5.26
Rot. Bonds5

About 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea

1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea (PubChem CID 70653361) has the molecular formula C24H32ClN3O and a molecular weight of 413.99 g/mol. Its IUPAC name is 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea
PubChem CID70653361
Molecular FormulaC24H32ClN3O
Molecular Weight413.99 g/mol
Exact Mass413.22
IUPAC Name1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea
SMILESCc1c(Cl)cccc1C(C)NC(=O)N(Cc1ccccc1)C1CCN(C)CC1C
InChIInChI=1S/C24H32ClN3O/c1-17-15-27(4)14-13-23(17)28(16-20-9-6-5-7-10-20)24(29)26-19(3)21-11-8-12-22(25)18(21)2/h5-12,17,19,23H,13-16H2,1-4H3,(H,26,29)
InChIKeySPEVRSRCMGUEOG-UHFFFAOYSA-N
XLogP5.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea (CID 70653361) is 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea is Cc1c(Cl)cccc1C(C)NC(=O)N(Cc1ccccc1)C1CCN(C)CC1C.
What is the InChIKey of 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea?
The InChIKey is SPEVRSRCMGUEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O/c1-17-15-27(4)14-13-23(17)28(16-20-9-6-5-7-10-20)24(29)26-19(3)21-11-8-12-22(25)18(21)2/h5-12,17,19,23H,13-16H2,1-4H3,(H,26,29).
What are the key properties of 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea?
1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea has a molecular weight of 413.99 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea is sourced from PubChem (CID 70653361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).