1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea

C13H29N3O2 — CID 111422941

IUPAC1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea
SMILESCN(C)CCC(NC(=O)NCCCO)C(C)(C)C
InChIInChI=1S/C13H29N3O2/c1-13(2,3)11(7-9-16(4)5)15-12(18)14-8-6-10-17/h11,17H,6-10H2,1-5H3,(H2,14,15,18)
InChIKeyPUTMXMLVFHVKGK-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.03
Rot. Bonds7

About 1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea

1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea (PubChem CID 111422941) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea
PubChem CID111422941
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea
SMILESCN(C)CCC(NC(=O)NCCCO)C(C)(C)C
InChIInChI=1S/C13H29N3O2/c1-13(2,3)11(7-9-16(4)5)15-12(18)14-8-6-10-17/h11,17H,6-10H2,1-5H3,(H2,14,15,18)
InChIKeyPUTMXMLVFHVKGK-UHFFFAOYSA-N
XLogP1.03
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea (CID 111422941) is 1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea is CN(C)CCC(NC(=O)NCCCO)C(C)(C)C.
What is the InChIKey of 1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea?
The InChIKey is PUTMXMLVFHVKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-13(2,3)11(7-9-16(4)5)15-12(18)14-8-6-10-17/h11,17H,6-10H2,1-5H3,(H2,14,15,18).
What are the key properties of 1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea?
1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea has a molecular weight of 259.39 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 111422941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).