1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

C16H26N2O2 — CID 111338177

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCc1ccc(CNC(=O)NCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C16H26N2O2/c1-11-6-7-13(12(2)8-11)9-17-15(20)18-10-14(19)16(3,4)5/h6-8,14,19H,9-10H2,1-5H3,(H2,17,18,20)
InChIKeyCERRTCWPYUHANL-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.51
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (PubChem CID 111338177) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
PubChem CID111338177
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCc1ccc(CNC(=O)NCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C16H26N2O2/c1-11-6-7-13(12(2)8-11)9-17-15(20)18-10-14(19)16(3,4)5/h6-8,14,19H,9-10H2,1-5H3,(H2,17,18,20)
InChIKeyCERRTCWPYUHANL-UHFFFAOYSA-N
XLogP2.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxy-3,3-dimethylbutyl)-3-[(2-methoxyphenyl)methyl]urea
CID 111119483
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338194
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[(2,4-dimethylphenyl)methyl]urea
CID 110911367
1-[(2,4-dimethylphenyl)methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110901359
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea
CID 111337985
N-[(2,4-dimethylphenyl)methyl]-2-hydroxyacetamide
CID 82125722
tert-butyl N-[2-[(2,4-dimethylphenyl)methylamino]propyl]carbamate
CID 107248074
1-[(2-ethoxyphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338222
2-amino-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82126464
2-chloro-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82110635
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 115164254

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (CID 111338177) is 1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is Cc1ccc(CNC(=O)NCC(O)C(C)(C)C)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The InChIKey is CERRTCWPYUHANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-11-6-7-13(12(2)8-11)9-17-15(20)18-10-14(19)16(3,4)5/h6-8,14,19H,9-10H2,1-5H3,(H2,17,18,20).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea has a molecular weight of 278.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is sourced from PubChem (CID 111338177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).