1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea

C17H33N3O2 — CID 124865017

IUPAC1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea
SMILESCO[C@@H]1CCCCC[C@@H]1NC(=O)N(C)[C@H]1CCN(C)C[C@H]1C
InChIInChI=1S/C17H33N3O2/c1-13-12-19(2)11-10-15(13)20(3)17(21)18-14-8-6-5-7-9-16(14)22-4/h13-16H,5-12H2,1-4H3,(H,18,21)/t13-,14+,15+,16-/m1/s1
InChIKeyPGAOUQYWQMTSAU-FXUDXRNXSA-N
MW311.47 g/mol
LogP2.32
Rot. Bonds3

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

1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea (PubChem CID 124865017) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea
PubChem CID124865017
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea
SMILESCO[C@@H]1CCCCC[C@@H]1NC(=O)N(C)[C@H]1CCN(C)C[C@H]1C
InChIInChI=1S/C17H33N3O2/c1-13-12-19(2)11-10-15(13)20(3)17(21)18-14-8-6-5-7-9-16(14)22-4/h13-16H,5-12H2,1-4H3,(H,18,21)/t13-,14+,15+,16-/m1/s1
InChIKeyPGAOUQYWQMTSAU-FXUDXRNXSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-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

Related Compounds

1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea
CID 99848646
1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea
CID 95784313
1-(1,3-dimethylpiperidin-4-yl)-3-(2-methoxyphenyl)-1-methylurea
CID 86768670
4-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 114505225
1-[(1S)-1-cyclopropylethyl]-3-[(1S,2R)-2-methoxycyclohexyl]-1-methylurea
CID 100860084
N-(1,3-dimethylpiperidin-4-yl)-2-(1-hydroxycyclohexyl)-N-methylacetamide
CID 111540189
1,1-diethyl-3-(2-methoxycyclopentyl)urea
CID 115693925
1-[(2-hydroxycyclopentyl)methyl]-3-(2-methoxycycloheptyl)-1-methylurea
CID 75432538
1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea
CID 124855981
1-cyclopropyl-1-(2-hydroxyethyl)-3-[(1S,2S)-2-methoxycyclohexyl]urea
CID 96565800
1-cyclopropyl-1-(2-hydroxyethyl)-3-[(1R,2R)-2-methoxycyclohexyl]urea
CID 96565801
1-(1,3-dimethylpiperidin-4-yl)-1-methyl-3-(3-phenoxybutan-2-yl)urea
CID 75425276

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea?
The IUPAC name of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea (CID 124865017) is 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea.
What is the SMILES notation for 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea?
The canonical SMILES for 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea is CO[C@@H]1CCCCC[C@@H]1NC(=O)N(C)[C@H]1CCN(C)C[C@H]1C.
What is the InChIKey of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea?
The InChIKey is PGAOUQYWQMTSAU-FXUDXRNXSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-13-12-19(2)11-10-15(13)20(3)17(21)18-14-8-6-5-7-9-16(14)22-4/h13-16H,5-12H2,1-4H3,(H,18,21)/t13-,14+,15+,16-/m1/s1.
What are the key properties of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea?
1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea has a molecular weight of 311.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea is sourced from PubChem (CID 124865017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).