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

C23H32N4O — CID 42700766

IUPAC3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea
SMILESCc1ccccc1NC(=O)N(CCCN1CCCCC1C)Cc1ccncc1
InChIInChI=1S/C23H32N4O/c1-19-8-3-4-10-22(19)25-23(28)27(18-21-11-13-24-14-12-21)17-7-16-26-15-6-5-9-20(26)2/h3-4,8,10-14,20H,5-7,9,15-18H2,1-2H3,(H,25,28)
InChIKeyRXXXUVCLABZEEQ-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.69
Rot. Bonds7

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

3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 42700766) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea
PubChem CID42700766
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea
SMILESCc1ccccc1NC(=O)N(CCCN1CCCCC1C)Cc1ccncc1
InChIInChI=1S/C23H32N4O/c1-19-8-3-4-10-22(19)25-23(28)27(18-21-11-13-24-14-12-21)17-7-16-26-15-6-5-9-20(26)2/h3-4,8,10-14,20H,5-7,9,15-18H2,1-2H3,(H,25,28)
InChIKeyRXXXUVCLABZEEQ-UHFFFAOYSA-N
XLogP4.69
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42708840
1-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-phenylurea
CID 42700747
1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42708841
N-(2-methylphenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 7332900
2-methyl-N-(2-methylphenyl)piperidine-1-carboxamide
CID 6460442
3-(4-ethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42708507
3-(2-chlorophenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
CID 71974542
N-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]hexanamide
CID 42708114
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42701638
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42724357
3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea
CID 42703465
N-benzyl-N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylamino]-3-oxopropyl]pyrazine-2-carboxamide
CID 7495019

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea (CID 42700766) is 3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea is Cc1ccccc1NC(=O)N(CCCN1CCCCC1C)Cc1ccncc1.
What is the InChIKey of 3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea?
The InChIKey is RXXXUVCLABZEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-19-8-3-4-10-22(19)25-23(28)27(18-21-11-13-24-14-12-21)17-7-16-26-15-6-5-9-20(26)2/h3-4,8,10-14,20H,5-7,9,15-18H2,1-2H3,(H,25,28).
What are the key properties of 3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea?
3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 380.54 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 42700766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).