[3-(butylamino)-2,4-diethyloctyl]urea

C17H37N3O — CID 22381316

IUPAC[3-(butylamino)-2,4-diethyloctyl]urea
SMILESCCCCNC(C(CC)CCCC)C(CC)CNC(N)=O
InChIInChI=1S/C17H37N3O/c1-5-9-11-14(7-3)16(19-12-10-6-2)15(8-4)13-20-17(18)21/h14-16,19H,5-13H2,1-4H3,(H3,18,20,21)
InChIKeyGPVSQSKKAUVDOG-UHFFFAOYSA-N
MW299.50 g/mol
LogP3.66
Rot. Bonds13

About [3-(butylamino)-2,4-diethyloctyl]urea

[3-(butylamino)-2,4-diethyloctyl]urea (PubChem CID 22381316) has the molecular formula C17H37N3O and a molecular weight of 299.50 g/mol. Its IUPAC name is [3-(butylamino)-2,4-diethyloctyl]urea.

Molecular Properties

Compound Name[3-(butylamino)-2,4-diethyloctyl]urea
PubChem CID22381316
Molecular FormulaC17H37N3O
Molecular Weight299.50 g/mol
Exact Mass299.29
IUPAC Name[3-(butylamino)-2,4-diethyloctyl]urea
SMILESCCCCNC(C(CC)CCCC)C(CC)CNC(N)=O
InChIInChI=1S/C17H37N3O/c1-5-9-11-14(7-3)16(19-12-10-6-2)15(8-4)13-20-17(18)21/h14-16,19H,5-13H2,1-4H3,(H3,18,20,21)
InChIKeyGPVSQSKKAUVDOG-UHFFFAOYSA-N
XLogP3.66
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-3-hydroxyhexyl)urea
CID 22381162
2-aminohexylurea
CID 171485886
[1-(carbamoylamino)-2-ethylhexyl]phosphonic acid
CID 21484023
2-(butylamino)butanamide
CID 62901736
butylurea;silicic acid
CID 86735760
N-(6-ethyldecan-5-yl)acetamide
CID 88504383
2-methylbutylurea
CID 22179633
pentylurea;hydrate
CID 172845599
2-(1-acetamidobutan-2-yl)hexadecanamide
CID 87166621
tert-butyl N-[2-(butylamino)hexyl]carbamate
CID 107256535
3-ethylheptan-2-amine
CID 61000696
(2S)-N'-butyl-2-(butylamino)pentanediamide
CID 102108641

Frequently Asked Questions

What is the IUPAC name of [3-(butylamino)-2,4-diethyloctyl]urea?
The IUPAC name of [3-(butylamino)-2,4-diethyloctyl]urea (CID 22381316) is [3-(butylamino)-2,4-diethyloctyl]urea.
What is the SMILES notation for [3-(butylamino)-2,4-diethyloctyl]urea?
The canonical SMILES for [3-(butylamino)-2,4-diethyloctyl]urea is CCCCNC(C(CC)CCCC)C(CC)CNC(N)=O.
What is the InChIKey of [3-(butylamino)-2,4-diethyloctyl]urea?
The InChIKey is GPVSQSKKAUVDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O/c1-5-9-11-14(7-3)16(19-12-10-6-2)15(8-4)13-20-17(18)21/h14-16,19H,5-13H2,1-4H3,(H3,18,20,21).
What are the key properties of [3-(butylamino)-2,4-diethyloctyl]urea?
[3-(butylamino)-2,4-diethyloctyl]urea has a molecular weight of 299.50 g/mol, XLogP of 3.66, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylamino)-2,4-diethyloctyl]urea is sourced from PubChem (CID 22381316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).