3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea

C21H29N3O — CID 95239166

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(C)[C@@H](C)c1cccnc1
InChIInChI=1S/C21H29N3O/c1-14(2)18-10-7-11-19(15(3)4)20(18)23-21(25)24(6)16(5)17-9-8-12-22-13-17/h7-16H,1-6H3,(H,23,25)/t16-/m0/s1
InChIKeyQFUGQLJMLOXZPW-INIZCTEOSA-N
MW339.48 g/mol
LogP5.55
Rot. Bonds5

About 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea

3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea (PubChem CID 95239166) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
PubChem CID95239166
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(C)[C@@H](C)c1cccnc1
InChIInChI=1S/C21H29N3O/c1-14(2)18-10-7-11-19(15(3)4)20(18)23-21(25)24(6)16(5)17-9-8-12-22-13-17/h7-16H,1-6H3,(H,23,25)/t16-/m0/s1
InChIKeyQFUGQLJMLOXZPW-INIZCTEOSA-N
XLogP5.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-(5-methylthieno[2,3-d][1,3]thiazol-2-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 96952425
3-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95762797
1-methyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95296561
3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95264423
1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95614231
3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 97089202
N-methyl-5-phenoxy-N-[(1S)-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 95216320
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide
CID 146076991
2-(3-bromophenyl)-N-methyl-N-[(1R)-1-pyridin-3-ylethyl]acetamide
CID 95690418
5-chloro-N-methyl-N-(1-pyridin-3-ylethyl)furan-2-carboxamide
CID 86858321
N-methyl-N-propan-2-yl-2-[[(1S)-1-pyridin-3-ylethyl]amino]acetamide
CID 81404782

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea (CID 95239166) is 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)N(C)[C@@H](C)c1cccnc1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The InChIKey is QFUGQLJMLOXZPW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N3O/c1-14(2)18-10-7-11-19(15(3)4)20(18)23-21(25)24(6)16(5)17-9-8-12-22-13-17/h7-16H,1-6H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea has a molecular weight of 339.48 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 95239166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).