methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate

C22H26N2O4 — CID 94547950

IUPACmethyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C[C@H]2CCCO2)c(C)c1
InChIInChI=1S/C22H26N2O4/c1-16-13-18(21(25)27-2)10-11-20(16)23-22(26)24(15-19-9-6-12-28-19)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyVZJRDVTYIWPXPQ-LJQANCHMSA-N
MW382.46 g/mol
LogP3.99
Rot. Bonds6

About methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate

methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate (PubChem CID 94547950) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate
PubChem CID94547950
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C[C@H]2CCCO2)c(C)c1
InChIInChI=1S/C22H26N2O4/c1-16-13-18(21(25)27-2)10-11-20(16)23-22(26)24(15-19-9-6-12-28-19)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyVZJRDVTYIWPXPQ-LJQANCHMSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate with MolForge

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Related Compounds

1-benzyl-3-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 47070305
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 41430702
1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 94503656
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 94503654
3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
CID 47849575
(2S)-2-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide
CID 119302482
3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 125164540
ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate
CID 145278452
N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507681
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 3682047

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate (CID 94547950) is methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C[C@H]2CCCO2)c(C)c1.
What is the InChIKey of methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate?
The InChIKey is VZJRDVTYIWPXPQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16-13-18(21(25)27-2)10-11-20(16)23-22(26)24(15-19-9-6-12-28-19)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,23,26)/t19-/m1/s1.
What are the key properties of methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate?
methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate has a molecular weight of 382.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate is sourced from PubChem (CID 94547950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).