1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea

C21H26N2O3 — CID 72940316

IUPAC1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea
SMILESCOc1ccc(-c2ccccc2)cc1NC(=O)N(C)CC1(CO)CCC1
InChIInChI=1S/C21H26N2O3/c1-23(14-21(15-24)11-6-12-21)20(25)22-18-13-17(9-10-19(18)26-2)16-7-4-3-5-8-16/h3-5,7-10,13,24H,6,11-12,14-15H2,1-2H3,(H,22,25)
InChIKeyXZSWSCYMRMIXMF-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.99
Rot. Bonds6

About 1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea

1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea (PubChem CID 72940316) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea
PubChem CID72940316
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea
SMILESCOc1ccc(-c2ccccc2)cc1NC(=O)N(C)CC1(CO)CCC1
InChIInChI=1S/C21H26N2O3/c1-23(14-21(15-24)11-6-12-21)20(25)22-18-13-17(9-10-19(18)26-2)16-7-4-3-5-8-16/h3-5,7-10,13,24H,6,11-12,14-15H2,1-2H3,(H,22,25)
InChIKeyXZSWSCYMRMIXMF-UHFFFAOYSA-N
XLogP3.99
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-5-methylphenyl)-1-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methylurea
CID 72928250
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-phenylphenyl)cyclopropane-1-carboxamide
CID 59206321
3-(3-chloro-2-fluorophenyl)-1-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methylurea
CID 72915964
(2S)-N-(2-methoxy-5-phenylphenyl)-2-methylpyrrolidine-1-carboxamide
CID 125162998
1-(2-methoxy-5-phenylphenyl)-3-(2-methylphenyl)urea
CID 2237740
1-(2-hydroxy-2-phenylethyl)-3-(2-methoxy-5-phenylphenyl)-1-methylthiourea
CID 3691776
3-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methyl-1-[(4-phenylphenyl)methyl]urea
CID 122563898
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-phenylphenyl)urea
CID 171678550
N-(2-methoxy-5-phenylphenyl)-1H-imidazole-2-carboxamide
CID 86010017
4-(3-cyanophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methylbenzamide
CID 119059199
(1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100817680
(1S,2R,3S,4S)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98275176

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea?
The IUPAC name of 1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea (CID 72940316) is 1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea.
What is the SMILES notation for 1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea?
The canonical SMILES for 1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea is COc1ccc(-c2ccccc2)cc1NC(=O)N(C)CC1(CO)CCC1.
What is the InChIKey of 1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea?
The InChIKey is XZSWSCYMRMIXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-23(14-21(15-24)11-6-12-21)20(25)22-18-13-17(9-10-19(18)26-2)16-7-4-3-5-8-16/h3-5,7-10,13,24H,6,11-12,14-15H2,1-2H3,(H,22,25).
What are the key properties of 1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea?
1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea has a molecular weight of 354.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(hydroxymethyl)cyclobutyl]methyl]-3-(2-methoxy-5-phenylphenyl)-1-methylurea is sourced from PubChem (CID 72940316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).