1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea

C17H26ClN3O — CID 16842233

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
SMILESCc1ccc(NC(=O)NCC(C)N2CCC(C)CC2)cc1Cl
InChIInChI=1S/C17H26ClN3O/c1-12-6-8-21(9-7-12)14(3)11-19-17(22)20-15-5-4-13(2)16(18)10-15/h4-5,10,12,14H,6-9,11H2,1-3H3,(H2,19,20,22)
InChIKeyRBDHCRKIHPBSHU-UHFFFAOYSA-N
MW323.87 g/mol
LogP3.89
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea

1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea (PubChem CID 16842233) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
PubChem CID16842233
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
SMILESCc1ccc(NC(=O)NCC(C)N2CCC(C)CC2)cc1Cl
InChIInChI=1S/C17H26ClN3O/c1-12-6-8-21(9-7-12)14(3)11-19-17(22)20-15-5-4-13(2)16(18)10-15/h4-5,10,12,14H,6-9,11H2,1-3H3,(H2,19,20,22)
InChIKeyRBDHCRKIHPBSHU-UHFFFAOYSA-N
XLogP3.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-3-[(2R)-2-(4-methylpiperidin-1-yl)propyl]urea
CID 42473222
methyl N-[4-[[(2R)-2-(4-methylpiperidin-1-yl)propyl]carbamoylamino]phenyl]carbamate
CID 95154757
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
1-(2-ethyl-6-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
CID 16842222
1-(3-chloro-4-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 24528836
1-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-(4-methylpiperidin-1-yl)propyl]urea
CID 51127008
4-N-(3-chloro-4-methylphenyl)-1-N-(2-methylpropyl)cyclohexane-1,4-dicarboxamide
CID 109145328
methyl 3-[(3-chloro-4-methylphenyl)carbamoylamino]-2-hydroxypropanoate
CID 103878988
1-[2-(4-methylpiperidin-1-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 60598083
5-amino-2-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]benzamide;dihydrochloride
CID 120645515
1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 86980282
N,2-dimethyl-3-[[(2R)-2-(4-methylpiperidin-1-yl)propyl]carbamoylamino]benzamide
CID 95154688

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea (CID 16842233) is 1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea is Cc1ccc(NC(=O)NCC(C)N2CCC(C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea?
The InChIKey is RBDHCRKIHPBSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-12-6-8-21(9-7-12)14(3)11-19-17(22)20-15-5-4-13(2)16(18)10-15/h4-5,10,12,14H,6-9,11H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea?
1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea has a molecular weight of 323.87 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 16842233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).