1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea

C21H30N4O2 — CID 125438725

IUPAC1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea
SMILESCc1ccccc1[C@@H](CNC(=O)N(C)Cc1ccon1)N1CCC(C)CC1
InChIInChI=1S/C21H30N4O2/c1-16-8-11-25(12-9-16)20(19-7-5-4-6-17(19)2)14-22-21(26)24(3)15-18-10-13-27-23-18/h4-7,10,13,16,20H,8-9,11-12,14-15H2,1-3H3,(H,22,26)/t20-/m1/s1
InChIKeyMNIAMYFCHFIRKX-HXUWFJFHSA-N
MW370.50 g/mol
LogP3.60
Rot. Bonds6

About 1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea

1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea (PubChem CID 125438725) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea
PubChem CID125438725
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea
SMILESCc1ccccc1[C@@H](CNC(=O)N(C)Cc1ccon1)N1CCC(C)CC1
InChIInChI=1S/C21H30N4O2/c1-16-8-11-25(12-9-16)20(19-7-5-4-6-17(19)2)14-22-21(26)24(3)15-18-10-13-27-23-18/h4-7,10,13,16,20H,8-9,11-12,14-15H2,1-3H3,(H,22,26)/t20-/m1/s1
InChIKeyMNIAMYFCHFIRKX-HXUWFJFHSA-N
XLogP3.60
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(pyridin-2-ylmethyl)urea
CID 125447291
1-methyl-3-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(pyridin-2-ylmethyl)urea
CID 125447292
1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea
CID 86841659
N-[(2R)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 97445309
(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethanamine
CID 51656542
3-[(2R)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methyl-1-(1,2-oxazol-3-ylmethyl)urea
CID 125440521
3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]prop-2-enamide
CID 171139593
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 86856304
1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea
CID 126438052
2-(4-methylazepan-1-yl)-2-(2-methylphenyl)ethanamine
CID 63622557
N-[2-(2-methoxyphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 110622415
(2S)-2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 97284597

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea (CID 125438725) is 1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea is Cc1ccccc1[C@@H](CNC(=O)N(C)Cc1ccon1)N1CCC(C)CC1.
What is the InChIKey of 1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea?
The InChIKey is MNIAMYFCHFIRKX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16-8-11-25(12-9-16)20(19-7-5-4-6-17(19)2)14-22-21(26)24(3)15-18-10-13-27-23-18/h4-7,10,13,16,20H,8-9,11-12,14-15H2,1-3H3,(H,22,26)/t20-/m1/s1.
What are the key properties of 1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea?
1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea has a molecular weight of 370.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea is sourced from PubChem (CID 125438725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).