1,3-diheptyl-1-(hexylcarbamoyl)urea

C22H45N3O2 — CID 89190547

IUPAC1,3-diheptyl-1-(hexylcarbamoyl)urea
SMILESCCCCCCCNC(=O)N(CCCCCCC)C(=O)NCCCCCC
InChIInChI=1S/C22H45N3O2/c1-4-7-10-13-16-19-24-22(27)25(20-17-14-11-8-5-2)21(26)23-18-15-12-9-6-3/h4-20H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyHXLHVWYQVHYKQT-UHFFFAOYSA-N
MW383.62 g/mol
LogP6.23
Rot. Bonds17

About 1,3-diheptyl-1-(hexylcarbamoyl)urea

1,3-diheptyl-1-(hexylcarbamoyl)urea (PubChem CID 89190547) has the molecular formula C22H45N3O2 and a molecular weight of 383.62 g/mol. Its IUPAC name is 1,3-diheptyl-1-(hexylcarbamoyl)urea.

Molecular Properties

Compound Name1,3-diheptyl-1-(hexylcarbamoyl)urea
PubChem CID89190547
Molecular FormulaC22H45N3O2
Molecular Weight383.62 g/mol
Exact Mass383.35
IUPAC Name1,3-diheptyl-1-(hexylcarbamoyl)urea
SMILESCCCCCCCNC(=O)N(CCCCCCC)C(=O)NCCCCCC
InChIInChI=1S/C22H45N3O2/c1-4-7-10-13-16-19-24-22(27)25(20-17-14-11-8-5-2)21(26)23-18-15-12-9-6-3/h4-20H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyHXLHVWYQVHYKQT-UHFFFAOYSA-N
XLogP6.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.23
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-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
CID 123349591
N-dodecyl-N-(dodecylcarbamoyl)henicosanamide
CID 54179843
1,3-dibutyl-1-(butylcarbamoyl)urea
CID 101342122
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
CID 20789752
1,1,3-tri(undecyl)urea
CID 168918847
methane;1,1,3-trioctylurea
CID 163789497
ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate
CID 13083498
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea
CID 91004172
N,N'-diheptyloxamide
CID 3417538
1-octyl-1,3-dipropylurea
CID 87897947

Frequently Asked Questions

What is the IUPAC name of 1,3-diheptyl-1-(hexylcarbamoyl)urea?
The IUPAC name of 1,3-diheptyl-1-(hexylcarbamoyl)urea (CID 89190547) is 1,3-diheptyl-1-(hexylcarbamoyl)urea.
What is the SMILES notation for 1,3-diheptyl-1-(hexylcarbamoyl)urea?
The canonical SMILES for 1,3-diheptyl-1-(hexylcarbamoyl)urea is CCCCCCCNC(=O)N(CCCCCCC)C(=O)NCCCCCC.
What is the InChIKey of 1,3-diheptyl-1-(hexylcarbamoyl)urea?
The InChIKey is HXLHVWYQVHYKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N3O2/c1-4-7-10-13-16-19-24-22(27)25(20-17-14-11-8-5-2)21(26)23-18-15-12-9-6-3/h4-20H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 1,3-diheptyl-1-(hexylcarbamoyl)urea?
1,3-diheptyl-1-(hexylcarbamoyl)urea has a molecular weight of 383.62 g/mol, XLogP of 6.23, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diheptyl-1-(hexylcarbamoyl)urea is sourced from PubChem (CID 89190547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).