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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-2-methyl-3-(methylamino)propanamide
CID 119888442
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid
CID 113340772
(2S)-2-amino-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]butanamide
CID 119888444
1-[3-(dimethylamino)propyl]-3-(hydroxymethyl)urea
CID 19885771
(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
CID 78979186
N-[3-(dimethylamino)propyl]-2,2-difluoroacetamide
CID 103600605
1-(4-hydroxybutyl)-3-propan-2-ylurea
CID 106843864
N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538856
1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]urea
CID 71875681
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
CID 81085258

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).