3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea

C19H31N3O — CID 129424697

IUPAC3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea
SMILESCc1ccc(C)c([C@H](C)NC(=O)N(C)[C@@H]2CCN(C)C[C@H]2C)c1
InChIInChI=1S/C19H31N3O/c1-13-7-8-14(2)17(11-13)16(4)20-19(23)22(6)18-9-10-21(5)12-15(18)3/h7-8,11,15-16,18H,9-10,12H2,1-6H3,(H,20,23)/t15-,16+,18-/m1/s1
InChIKeyVZEHTFKFVMELPT-SOLBZPMBSA-N
MW317.48 g/mol
LogP3.35
Rot. Bonds3

About 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea

3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea (PubChem CID 129424697) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea
PubChem CID129424697
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea
SMILESCc1ccc(C)c([C@H](C)NC(=O)N(C)[C@@H]2CCN(C)C[C@H]2C)c1
InChIInChI=1S/C19H31N3O/c1-13-7-8-14(2)17(11-13)16(4)20-19(23)22(6)18-9-10-21(5)12-15(18)3/h7-8,11,15-16,18H,9-10,12H2,1-6H3,(H,20,23)/t15-,16+,18-/m1/s1
InChIKeyVZEHTFKFVMELPT-SOLBZPMBSA-N
XLogP3.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
The IUPAC name of 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea (CID 129424697) is 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea is Cc1ccc(C)c([C@H](C)NC(=O)N(C)[C@@H]2CCN(C)C[C@H]2C)c1.
What is the InChIKey of 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
The InChIKey is VZEHTFKFVMELPT-SOLBZPMBSA-N. The full InChI is InChI=1S/C19H31N3O/c1-13-7-8-14(2)17(11-13)16(4)20-19(23)22(6)18-9-10-21(5)12-15(18)3/h7-8,11,15-16,18H,9-10,12H2,1-6H3,(H,20,23)/t15-,16+,18-/m1/s1.
What are the key properties of 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea has a molecular weight of 317.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea is sourced from PubChem (CID 129424697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).