1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C19H27N3O3 — CID 95280116

IUPAC1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)N(C)C[C@@H]1CCCO1
InChIInChI=1S/C19H27N3O3/c1-14-7-5-9-16(18(23)22-10-3-4-11-22)17(14)20-19(24)21(2)13-15-8-6-12-25-15/h5,7,9,15H,3-4,6,8,10-13H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyQPJOECQNRSZMBA-HNNXBMFYSA-N
MW345.44 g/mol
LogP2.87
Rot. Bonds4

About 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95280116) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95280116
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)N(C)C[C@@H]1CCCO1
InChIInChI=1S/C19H27N3O3/c1-14-7-5-9-16(18(23)22-10-3-4-11-22)17(14)20-19(24)21(2)13-15-8-6-12-25-15/h5,7,9,15H,3-4,6,8,10-13H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyQPJOECQNRSZMBA-HNNXBMFYSA-N
XLogP2.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51108212
5-hydroxy-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]benzoic acid
CID 61435976
[2-[methyl(oxolan-2-ylmethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 131942429
N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 86980028
3-(2,6-dimethylphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91905258
1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125174332
3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63858814
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 86980040
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55672468
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105451
3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51094112

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 95280116) is 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is Cc1cccc(C(=O)N2CCCC2)c1NC(=O)N(C)C[C@@H]1CCCO1.
What is the InChIKey of 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is QPJOECQNRSZMBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-7-5-9-16(18(23)22-10-3-4-11-22)17(14)20-19(24)21(2)13-15-8-6-12-25-15/h5,7,9,15H,3-4,6,8,10-13H2,1-2H3,(H,20,24)/t15-/m0/s1.
What are the key properties of 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 345.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95280116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).