3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea

C22H26N2O4 — CID 125164540

IUPAC3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCOc1ccc(CN(C[C@H]2CCCO2)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C22H26N2O4/c1-16(25)18-5-3-6-19(13-18)23-22(26)24(15-21-7-4-12-28-21)14-17-8-10-20(27-2)11-9-17/h3,5-6,8-11,13,21H,4,7,12,14-15H2,1-2H3,(H,23,26)/t21-/m1/s1
InChIKeyBHKGBTLVJIAWEE-OAQYLSRUSA-N
MW382.46 g/mol
LogP4.11
Rot. Bonds7

About 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea

3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 125164540) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID125164540
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCOc1ccc(CN(C[C@H]2CCCO2)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C22H26N2O4/c1-16(25)18-5-3-6-19(13-18)23-22(26)24(15-21-7-4-12-28-21)14-17-8-10-20(27-2)11-9-17/h3,5-6,8-11,13,21H,4,7,12,14-15H2,1-2H3,(H,23,26)/t21-/m1/s1
InChIKeyBHKGBTLVJIAWEE-OAQYLSRUSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

3-(3-acetylphenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 94652128
[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7287996
3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 9120104
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
methyl N-[3-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95314849
N-[(4-methoxyphenyl)methyl]-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 99940692
3-[bis(oxolan-2-ylmethyl)carbamoylamino]-N-(3-fluorophenyl)benzamide
CID 47051038
N-cyclopropyl-3-[[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]amino]benzamide
CID 55834532
4-methoxy-N,N-bis[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94815353
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (CID 125164540) is 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is COc1ccc(CN(C[C@H]2CCCO2)C(=O)Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is BHKGBTLVJIAWEE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16(25)18-5-3-6-19(13-18)23-22(26)24(15-21-7-4-12-28-21)14-17-8-10-20(27-2)11-9-17/h3,5-6,8-11,13,21H,4,7,12,14-15H2,1-2H3,(H,23,26)/t21-/m1/s1.
What are the key properties of 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 382.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 125164540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).