1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

C20H28N2O3 — CID 28815482

IUPAC1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOc1ccccc1NC(=O)N(C[C@H]1C=CCCC1)C[C@@H]1CCCO1
InChIInChI=1S/C20H28N2O3/c1-24-19-12-6-5-11-18(19)21-20(23)22(15-17-10-7-13-25-17)14-16-8-3-2-4-9-16/h3,5-6,8,11-12,16-17H,2,4,7,9-10,13-15H2,1H3,(H,21,23)/t16-,17-/m0/s1
InChIKeyUKVHCMOIEBZOJB-IRXDYDNUSA-N
MW344.45 g/mol
LogP4.06
Rot. Bonds6

About 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 28815482) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID28815482
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOc1ccccc1NC(=O)N(C[C@H]1C=CCCC1)C[C@@H]1CCCO1
InChIInChI=1S/C20H28N2O3/c1-24-19-12-6-5-11-18(19)21-20(23)22(15-17-10-7-13-25-17)14-16-8-3-2-4-9-16/h3,5-6,8,11-12,16-17H,2,4,7,9-10,13-15H2,1H3,(H,21,23)/t16-,17-/m0/s1
InChIKeyUKVHCMOIEBZOJB-IRXDYDNUSA-N
XLogP4.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 41430702
1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 773145
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1462808
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
1-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]-3-(2-phenylphenyl)urea
CID 97454548
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3908063
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116
1-benzyl-3-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 47070305
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 100859036
N-(2-methoxyphenyl)-4-[3-[methyl(oxolan-2-ylmethyl)amino]propanoylamino]benzamide
CID 56527051
3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
CID 47849575
1-[[(2S)-oxolan-2-yl]methyl]-1-propyl-3-(2-pyridin-3-yloxyphenyl)urea
CID 125160536

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 28815482) is 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is COc1ccccc1NC(=O)N(C[C@H]1C=CCCC1)C[C@@H]1CCCO1.
What is the InChIKey of 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is UKVHCMOIEBZOJB-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-19-12-6-5-11-18(19)21-20(23)22(15-17-10-7-13-25-17)14-16-8-3-2-4-9-16/h3,5-6,8,11-12,16-17H,2,4,7,9-10,13-15H2,1H3,(H,21,23)/t16-,17-/m0/s1.
What are the key properties of 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 344.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 28815482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).