1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea

C19H36N2O3 — CID 129414071

IUPAC1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
SMILESCC(C)(C)[C@@H]1CCC[C@H](NC(=O)NC[C@]2(CCO)CCOC2)CC1
InChIInChI=1S/C19H36N2O3/c1-18(2,3)15-5-4-6-16(8-7-15)21-17(23)20-13-19(9-11-22)10-12-24-14-19/h15-16,22H,4-14H2,1-3H3,(H2,20,21,23)/t15-,16+,19+/m1/s1
InChIKeyXKOQXIVMTPWFCD-GJYPPUQNSA-N
MW340.51 g/mol
LogP3.07
Rot. Bonds5

About 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea

1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea (PubChem CID 129414071) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
PubChem CID129414071
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Name1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
SMILESCC(C)(C)[C@@H]1CCC[C@H](NC(=O)NC[C@]2(CCO)CCOC2)CC1
InChIInChI=1S/C19H36N2O3/c1-18(2,3)15-5-4-6-16(8-7-15)21-17(23)20-13-19(9-11-22)10-12-24-14-19/h15-16,22H,4-14H2,1-3H3,(H2,20,21,23)/t15-,16+,19+/m1/s1
InChIKeyXKOQXIVMTPWFCD-GJYPPUQNSA-N
XLogP3.07
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]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-(4-Tert-butylcycloheptyl)-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
CID 91661737
1-[(1R,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
CID 99856810
1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
CID 99856813
1-[(4,4-Dimethylcyclohexyl)methyl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
CID 109872514
1-(2-Cyclohexyl-2-methylpropyl)-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
CID 109916802
1-[[4-(Hydroxymethyl)oxan-4-yl]methyl]-3-[(1-methylcycloheptyl)methyl]urea
CID 109984331
1-(5-Hydroxypentan-2-yl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]urea
CID 112138620
1-[2-(Hydroxymethyl)cycloheptyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]urea
CID 112287417
1-[[3-(2-Hydroxyethyl)oxolan-3-yl]methyl]-3-(3-methylbutan-2-yl)urea
CID 112292618
1-[(1R,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
CID 129414072

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
The IUPAC name of 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea (CID 129414071) is 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea is CC(C)(C)[C@@H]1CCC[C@H](NC(=O)NC[C@]2(CCO)CCOC2)CC1.
What is the InChIKey of 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
The InChIKey is XKOQXIVMTPWFCD-GJYPPUQNSA-N. The full InChI is InChI=1S/C19H36N2O3/c1-18(2,3)15-5-4-6-16(8-7-15)21-17(23)20-13-19(9-11-22)10-12-24-14-19/h15-16,22H,4-14H2,1-3H3,(H2,20,21,23)/t15-,16+,19+/m1/s1.
What are the key properties of 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea has a molecular weight of 340.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea is sourced from PubChem (CID 129414071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).