1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea

C17H28N2O2 — CID 111754312

IUPAC1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCCC(CC)(CO)NC(=O)Nc1c(C)cccc1C(C)C
InChIInChI=1S/C17H28N2O2/c1-6-17(7-2,11-20)19-16(21)18-15-13(5)9-8-10-14(15)12(3)4/h8-10,12,20H,6-7,11H2,1-5H3,(H2,18,19,21)
InChIKeyNDLXXRGSSMIISK-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.79
Rot. Bonds6

About 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea

1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea (PubChem CID 111754312) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
PubChem CID111754312
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCCC(CC)(CO)NC(=O)Nc1c(C)cccc1C(C)C
InChIInChI=1S/C17H28N2O2/c1-6-17(7-2,11-20)19-16(21)18-15-13(5)9-8-10-14(15)12(3)4/h8-10,12,20H,6-7,11H2,1-5H3,(H2,18,19,21)
InChIKeyNDLXXRGSSMIISK-UHFFFAOYSA-N
XLogP3.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-yl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 45366518
1-(2-methyl-6-propan-2-ylphenyl)-3-pentan-3-ylurea
CID 47195278
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 51944614
1-(2-methyl-6-propan-2-ylphenyl)-3-prop-1-en-2-ylurea
CID 108910145
2-methoxy-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 103029054
3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 28510886
2-methyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62670099
1-(2-methyl-6-propan-2-ylphenyl)-3-(phenoxymethyl)urea
CID 108888749
(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825731
1-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3839296
N-(2-methyl-6-propan-2-ylphenyl)-2-sulfanylacetamide
CID 715390

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea (CID 111754312) is 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea is CCC(CC)(CO)NC(=O)Nc1c(C)cccc1C(C)C.
What is the InChIKey of 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The InChIKey is NDLXXRGSSMIISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-6-17(7-2,11-20)19-16(21)18-15-13(5)9-8-10-14(15)12(3)4/h8-10,12,20H,6-7,11H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea has a molecular weight of 292.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea is sourced from PubChem (CID 111754312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).