1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C21H27ClN2O — CID 3821078

IUPAC1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCc1ccc(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1Cl
InChIInChI=1S/C21H27ClN2O/c1-13(2)17-7-6-8-18(14(3)4)20(17)24-21(25)23-12-16-10-9-15(5)19(22)11-16/h6-11,13-14H,12H2,1-5H3,(H2,23,24,25)
InChIKeySLNOIADTZDBNBZ-UHFFFAOYSA-N
MW358.91 g/mol
LogP6.22
Rot. Bonds5

About 1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 3821078) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID3821078
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCc1ccc(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1Cl
InChIInChI=1S/C21H27ClN2O/c1-13(2)17-7-6-8-18(14(3)4)20(17)24-21(25)23-12-16-10-9-15(5)19(22)11-16/h6-11,13-14H,12H2,1-5H3,(H2,23,24,25)
InChIKeySLNOIADTZDBNBZ-UHFFFAOYSA-N
XLogP6.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3677795
1-[(3-chloro-4-methylphenyl)methyl]-3-(4-phenylphenyl)urea
CID 23987254
1-(2-methyl-6-propan-2-ylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3867265
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 70120007
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
N-[2,6-di(propan-2-yl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 49381870
1-N-[(4-chlorophenyl)methyl]-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976096
3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 28510886
N-[2,6-di(propan-2-yl)phenyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9453639
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-[2-(4-ethoxyphenyl)ethyl]urea
CID 3697295

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 3821078) is 1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is Cc1ccc(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is SLNOIADTZDBNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-13(2)17-7-6-8-18(14(3)4)20(17)24-21(25)23-12-16-10-9-15(5)19(22)11-16/h6-11,13-14H,12H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 358.91 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 3821078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).