1-butyl-3-[4-(butylcarbamoylamino)butyl]urea

C14H30N4O2 — CID 161375219

IUPAC1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
SMILESCCCCNC(=O)NCCCCNC(=O)NCCCC
InChIInChI=1S/C14H30N4O2/c1-3-5-9-15-13(19)17-11-7-8-12-18-14(20)16-10-6-4-2/h3-12H2,1-2H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyVQZIZDSPWNTMHX-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.97
Rot. Bonds11

About 1-butyl-3-[4-(butylcarbamoylamino)butyl]urea

1-butyl-3-[4-(butylcarbamoylamino)butyl]urea (PubChem CID 161375219) has the molecular formula C14H30N4O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-butyl-3-[4-(butylcarbamoylamino)butyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
PubChem CID161375219
Molecular FormulaC14H30N4O2
Molecular Weight286.42 g/mol
Exact Mass286.24
IUPAC Name1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
SMILESCCCCNC(=O)NCCCCNC(=O)NCCCC
InChIInChI=1S/C14H30N4O2/c1-3-5-9-15-13(19)17-11-7-8-12-18-14(20)16-10-6-4-2/h3-12H2,1-2H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyVQZIZDSPWNTMHX-UHFFFAOYSA-N
XLogP1.97
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-octylurea
CID 17269600
1-propyl-3-tridecylurea
CID 10934987
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
1-butyl-3-octylurea;fluoroboronic acid
CID 19004852
1-(2-aminoethyl)-3-pentylurea
CID 87091814
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
1-butyl-3-methylurea;hydrochloride
CID 20501295
1-butyl-3-prop-2-ynylurea
CID 14344956
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-[3-(butylamino)propyl]-3-ethylurea
CID 22381484

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(butylcarbamoylamino)butyl]urea?
The IUPAC name of 1-butyl-3-[4-(butylcarbamoylamino)butyl]urea (CID 161375219) is 1-butyl-3-[4-(butylcarbamoylamino)butyl]urea.
What is the SMILES notation for 1-butyl-3-[4-(butylcarbamoylamino)butyl]urea?
The canonical SMILES for 1-butyl-3-[4-(butylcarbamoylamino)butyl]urea is CCCCNC(=O)NCCCCNC(=O)NCCCC.
What is the InChIKey of 1-butyl-3-[4-(butylcarbamoylamino)butyl]urea?
The InChIKey is VQZIZDSPWNTMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2/c1-3-5-9-15-13(19)17-11-7-8-12-18-14(20)16-10-6-4-2/h3-12H2,1-2H3,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 1-butyl-3-[4-(butylcarbamoylamino)butyl]urea?
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea has a molecular weight of 286.42 g/mol, XLogP of 1.97, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(butylcarbamoylamino)butyl]urea is sourced from PubChem (CID 161375219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).