1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea

C22H27ClN2O2 — CID 166985301

IUPAC1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea
SMILESCCc1cc(CNC(=O)Nc2ccc(C)c(Cl)c2)ccc1C(=O)C(C)CC
InChIInChI=1S/C22H27ClN2O2/c1-5-14(3)21(26)19-10-8-16(11-17(19)6-2)13-24-22(27)25-18-9-7-15(4)20(23)12-18/h7-12,14H,5-6,13H2,1-4H3,(H2,24,25,27)
InChIKeyPBMRTQSCAJWFLC-UHFFFAOYSA-N
MW386.92 g/mol
LogP5.76
Rot. Bonds7

About 1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea

1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea (PubChem CID 166985301) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea
PubChem CID166985301
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea
SMILESCCc1cc(CNC(=O)Nc2ccc(C)c(Cl)c2)ccc1C(=O)C(C)CC
InChIInChI=1S/C22H27ClN2O2/c1-5-14(3)21(26)19-10-8-16(11-17(19)6-2)13-24-22(27)25-18-9-7-15(4)20(23)12-18/h7-12,14H,5-6,13H2,1-4H3,(H2,24,25,27)
InChIKeyPBMRTQSCAJWFLC-UHFFFAOYSA-N
XLogP5.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
1-[(3-chloro-4-methylphenyl)methyl]-3-(4-phenylphenyl)urea
CID 23987254
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea
CID 171851978
N-[3-ethyl-4-(2-methylbutanoyl)phenyl]-4-methyl-3-(methylamino)benzamide
CID 170731819
1-(3-chloro-4-methylphenyl)-3-[[2-(difluoromethoxy)phenyl]methyl]urea
CID 24612567
1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 3821078
1-(3-chloro-4-methylphenyl)-3-[2-(2-ethylphenoxy)ethyl]urea
CID 112971745
1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3865446
1-[2-(4-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108902232
2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 47112271
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea (CID 166985301) is 1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea is CCc1cc(CNC(=O)Nc2ccc(C)c(Cl)c2)ccc1C(=O)C(C)CC.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea?
The InChIKey is PBMRTQSCAJWFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-5-14(3)21(26)19-10-8-16(11-17(19)6-2)13-24-22(27)25-18-9-7-15(4)20(23)12-18/h7-12,14H,5-6,13H2,1-4H3,(H2,24,25,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea?
1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea has a molecular weight of 386.92 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[3-ethyl-4-(2-methylbutanoyl)phenyl]methyl]urea is sourced from PubChem (CID 166985301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).