1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea

C14H32N4O — CID 22381260

IUPAC1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea
SMILESCCCCNC(=O)NCC(C)(CNCC)CNCC
InChIInChI=1S/C14H32N4O/c1-5-8-9-17-13(19)18-12-14(4,10-15-6-2)11-16-7-3/h15-16H,5-12H2,1-4H3,(H2,17,18,19)
InChIKeyGKGYSORCWUMQOB-UHFFFAOYSA-N
MW272.44 g/mol
LogP1.31
Rot. Bonds11

About 1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea

1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea (PubChem CID 22381260) has the molecular formula C14H32N4O and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea
PubChem CID22381260
Molecular FormulaC14H32N4O
Molecular Weight272.44 g/mol
Exact Mass272.26
IUPAC Name1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea
SMILESCCCCNC(=O)NCC(C)(CNCC)CNCC
InChIInChI=1S/C14H32N4O/c1-5-8-9-17-13(19)18-12-14(4,10-15-6-2)11-16-7-3/h15-16H,5-12H2,1-4H3,(H2,17,18,19)
InChIKeyGKGYSORCWUMQOB-UHFFFAOYSA-N
XLogP1.31
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea
CID 22381505
1-butyl-3-(2-ethyl-2-hydroxybutyl)urea
CID 62068260
1-[3-(butylamino)propyl]-3-ethylurea
CID 22381484
3-[3-(ethylamino)propylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177839
1-butyl-3-octylurea
CID 17269600
2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
CID 115428270
3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
CID 115428854
1-butyl-3-(4,4,4-trifluorobutyl)urea
CID 115663087
[3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate
CID 87800600
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea
CID 109379615
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea?
The IUPAC name of 1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea (CID 22381260) is 1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea.
What is the SMILES notation for 1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea?
The canonical SMILES for 1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea is CCCCNC(=O)NCC(C)(CNCC)CNCC.
What is the InChIKey of 1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea?
The InChIKey is GKGYSORCWUMQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O/c1-5-8-9-17-13(19)18-12-14(4,10-15-6-2)11-16-7-3/h15-16H,5-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea?
1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea has a molecular weight of 272.44 g/mol, XLogP of 1.31, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea is sourced from PubChem (CID 22381260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).