1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C13H29N3O2 — CID 111505352

IUPAC1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCCN(C)CCNC(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C13H29N3O2/c1-6-16(5)8-7-14-12(18)15-10-13(3,4)9-11(2)17/h11,17H,6-10H2,1-5H3,(H2,14,15,18)
InChIKeyXTQSMNIWQGPZLW-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.03
Rot. Bonds8

About 1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111505352) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111505352
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCCN(C)CCNC(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C13H29N3O2/c1-6-16(5)8-7-14-12(18)15-10-13(3,4)9-11(2)17/h11,17H,6-10H2,1-5H3,(H2,14,15,18)
InChIKeyXTQSMNIWQGPZLW-UHFFFAOYSA-N
XLogP1.03
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]urea
CID 115595346
2-[[2-[ethyl(methyl)amino]ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474332
1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111507544
1-(3-cyclopentylpropyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111479340
2-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-methylpentanamide
CID 62639879
N-[2-[ethyl(methyl)amino]ethyl]-2-methylbutanamide
CID 20730110
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea
CID 111505939
1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111478872
N-[2-[ethyl(methyl)amino]ethyl]-3-methylbutanamide
CID 146890842
2-amino-N-[2-[ethyl(methyl)amino]ethyl]butanamide
CID 62641335
1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111603978
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111464717

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111505352) is 1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CCN(C)CCNC(=O)NCC(C)(C)CC(C)O.
What is the InChIKey of 1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is XTQSMNIWQGPZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-6-16(5)8-7-14-12(18)15-10-13(3,4)9-11(2)17/h11,17H,6-10H2,1-5H3,(H2,14,15,18).
What are the key properties of 1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 259.39 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111505352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).