1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea

C12H27N3O — CID 115585871

IUPAC1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea
SMILESCCCCNC(=O)NC(CN(C)C)C(C)C
InChIInChI=1S/C12H27N3O/c1-6-7-8-13-12(16)14-11(10(2)3)9-15(4)5/h10-11H,6-9H2,1-5H3,(H2,13,14,16)
InChIKeyGVXAIXPBZNPHRE-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.67
Rot. Bonds7

About 1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea

1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea (PubChem CID 115585871) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea
PubChem CID115585871
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea
SMILESCCCCNC(=O)NC(CN(C)C)C(C)C
InChIInChI=1S/C12H27N3O/c1-6-7-8-13-12(16)14-11(10(2)3)9-15(4)5/h10-11H,6-9H2,1-5H3,(H2,13,14,16)
InChIKeyGVXAIXPBZNPHRE-UHFFFAOYSA-N
XLogP1.67
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea
CID 115585870
2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-2-methylpropanoic acid
CID 54958910
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-oxoacetic acid
CID 61479125
1-hexyl-3-propan-2-ylurea
CID 23264656
(2R)-2-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]pentanamide
CID 103813848
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-hexan-3-ylurea
CID 115596662
N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-(methylamino)propanamide
CID 62639532
1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
N-(butylcarbamoyl)-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 62334696
6-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanoic acid
CID 82937405
2-[butan-2-yl-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]amino]acetic acid
CID 61479072

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea (CID 115585871) is 1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea is CCCCNC(=O)NC(CN(C)C)C(C)C.
What is the InChIKey of 1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea?
The InChIKey is GVXAIXPBZNPHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-6-7-8-13-12(16)14-11(10(2)3)9-15(4)5/h10-11H,6-9H2,1-5H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea?
1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea has a molecular weight of 229.37 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 115585871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).