1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea

C18H28N2O3 — CID 97444921

IUPAC1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea
SMILESCCN(C(=O)Nc1cc(C)ccc1OC)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C18H28N2O3/c1-6-20(14-9-10-23-18(3,4)12-14)17(21)19-15-11-13(2)7-8-16(15)22-5/h7-8,11,14H,6,9-10,12H2,1-5H3,(H,19,21)/t14-/m0/s1
InChIKeyBVAWQJOKFFGJCX-AWEZNQCLSA-N
MW320.43 g/mol
LogP3.82
Rot. Bonds4

About 1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea

1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea (PubChem CID 97444921) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea
PubChem CID97444921
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea
SMILESCCN(C(=O)Nc1cc(C)ccc1OC)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C18H28N2O3/c1-6-20(14-9-10-23-18(3,4)12-14)17(21)19-15-11-13(2)7-8-16(15)22-5/h7-8,11,14H,6,9-10,12H2,1-5H3,(H,19,21)/t14-/m0/s1
InChIKeyBVAWQJOKFFGJCX-AWEZNQCLSA-N
XLogP3.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethylurea
CID 97444759
1,1-dibutyl-3-(2-methoxy-5-methylphenyl)urea
CID 5047636
1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 53207380
2-[acetyl(oxolan-2-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 113160319
2-[cyclopropyl(2-hydroxyethyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 60775079
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 3670112
(2S)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-2-methyloxolane-2-carboxamide
CID 95228127
1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]urea
CID 24730828
N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995
1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea
CID 24730757
1-N,3-N-bis(2-methoxy-5-methylphenyl)cyclohexane-1,3-dicarboxamide
CID 60594031
N-(2,2-dimethyloxan-4-yl)-N-ethyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 70725369

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea?
The IUPAC name of 1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea (CID 97444921) is 1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea.
What is the SMILES notation for 1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea?
The canonical SMILES for 1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea is CCN(C(=O)Nc1cc(C)ccc1OC)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of 1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea?
The InChIKey is BVAWQJOKFFGJCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-6-20(14-9-10-23-18(3,4)12-14)17(21)19-15-11-13(2)7-8-16(15)22-5/h7-8,11,14H,6,9-10,12H2,1-5H3,(H,19,21)/t14-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea?
1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea has a molecular weight of 320.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 97444921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).