1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea

C14H21N3O2 — CID 121498164

IUPAC1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea
SMILESCc1ccc(CNC(=O)N[C@@H]2CNC[C@H]2O)cc1C
InChIInChI=1S/C14H21N3O2/c1-9-3-4-11(5-10(9)2)6-16-14(19)17-12-7-15-8-13(12)18/h3-5,12-13,15,18H,6-8H2,1-2H3,(H2,16,17,19)/t12-,13-/m1/s1
InChIKeyOBOVSZDUSHKNJT-CHWSQXEVSA-N
MW263.34 g/mol
LogP0.44
Rot. Bonds3

About 1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea

1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea (PubChem CID 121498164) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea
PubChem CID121498164
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea
SMILESCc1ccc(CNC(=O)N[C@@H]2CNC[C@H]2O)cc1C
InChIInChI=1S/C14H21N3O2/c1-9-3-4-11(5-10(9)2)6-16-14(19)17-12-7-15-8-13(12)18/h3-5,12-13,15,18H,6-8H2,1-2H3,(H2,16,17,19)/t12-,13-/m1/s1
InChIKeyOBOVSZDUSHKNJT-CHWSQXEVSA-N
XLogP0.44
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-(3,4-dimethylphenyl)acetamide
CID 62539474
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,4,5-trimethylbenzamide;hydrochloride
CID 154910936
N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82495808
1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride
CID 154906200
N-[(3,4-dimethylphenyl)methyl]-2-piperidin-4-ylacetamide
CID 115160672
1-(aminomethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutane-1-carboxamide
CID 115183513
1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid
CID 154905170
1-[(4-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 94797733
2-(3,4-dimethylphenyl)-N-[(3S)-piperidin-3-yl]acetamide
CID 94471135
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 7543292
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]acetamide
CID 58396031
2-[(4-methylphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817088

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea (CID 121498164) is 1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea is Cc1ccc(CNC(=O)N[C@@H]2CNC[C@H]2O)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea?
The InChIKey is OBOVSZDUSHKNJT-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9-3-4-11(5-10(9)2)6-16-14(19)17-12-7-15-8-13(12)18/h3-5,12-13,15,18H,6-8H2,1-2H3,(H2,16,17,19)/t12-,13-/m1/s1.
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea?
1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea has a molecular weight of 263.34 g/mol, XLogP of 0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea is sourced from PubChem (CID 121498164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).