1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea

C13H20N2O — CID 110774794

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
SMILESCc1ccc(C)c(CNC(=O)NC(C)C)c1
InChIInChI=1S/C13H20N2O/c1-9(2)15-13(16)14-8-12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H2,14,15,16)
InChIKeyUUKZQBJQGCXNSC-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.51
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea

1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea (PubChem CID 110774794) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
PubChem CID110774794
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
SMILESCc1ccc(C)c(CNC(=O)NC(C)C)c1
InChIInChI=1S/C13H20N2O/c1-9(2)15-13(16)14-8-12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H2,14,15,16)
InChIKeyUUKZQBJQGCXNSC-UHFFFAOYSA-N
XLogP2.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-amino-3-[(2,5-dimethylphenyl)methyl]urea
CID 115192596
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid
CID 60707388
1-[(2,5-dimethylphenyl)methyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 168974029
2-[(2,5-dimethylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 113406667
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326
N-[(2,5-dimethylphenyl)methyl]propan-2-amine
CID 43090140
1-[(2,4-dimethylphenyl)methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110901359
1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-propan-2-ylurea
CID 110775217
4-amino-N-[(2,5-dimethylphenyl)methyl]-3-methylbutanamide
CID 115156350
1-[(4-ethoxy-2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
CID 110774931
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea (CID 110774794) is 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea is Cc1ccc(C)c(CNC(=O)NC(C)C)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea?
The InChIKey is UUKZQBJQGCXNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-9(2)15-13(16)14-8-12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea?
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea has a molecular weight of 220.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 110774794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).