1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea

C24H49N3O2 — CID 123349591

IUPAC1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
SMILESCCCCCCCNC(=O)N(CCCCCC)C(=O)NCCCCCCC(C)C
InChIInChI=1S/C24H49N3O2/c1-5-7-9-12-15-19-25-23(28)27(21-17-10-8-6-2)24(29)26-20-16-13-11-14-18-22(3)4/h22H,5-21H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyJUBVADJFYHHVSU-UHFFFAOYSA-N
MW411.68 g/mol
LogP6.86
Rot. Bonds18

About 1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea

1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea (PubChem CID 123349591) has the molecular formula C24H49N3O2 and a molecular weight of 411.68 g/mol. Its IUPAC name is 1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea.

Molecular Properties

Compound Name1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
PubChem CID123349591
Molecular FormulaC24H49N3O2
Molecular Weight411.68 g/mol
Exact Mass411.38
IUPAC Name1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
SMILESCCCCCCCNC(=O)N(CCCCCC)C(=O)NCCCCCCC(C)C
InChIInChI=1S/C24H49N3O2/c1-5-7-9-12-15-19-25-23(28)27(21-17-10-8-6-2)24(29)26-20-16-13-11-14-18-22(3)4/h22H,5-21H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyJUBVADJFYHHVSU-UHFFFAOYSA-N
XLogP6.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 56.86
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

1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
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
N-hexyl-6-methylheptanamide
CID 141197249
1,1,3-tri(undecyl)urea
CID 168918847
1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea
CID 91004172
methane;1,1,3-trioctylurea
CID 163789497
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850
2-methylnonadecane;propan-2-one
CID 141405407
N-(7-methyloctyl)-4-oxododecanamide
CID 165096838
2-methyl-N-nonyldecanamide
CID 141429494

Frequently Asked Questions

What is the IUPAC name of 1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea?
The IUPAC name of 1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea (CID 123349591) is 1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea.
What is the SMILES notation for 1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea?
The canonical SMILES for 1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea is CCCCCCCNC(=O)N(CCCCCC)C(=O)NCCCCCCC(C)C.
What is the InChIKey of 1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea?
The InChIKey is JUBVADJFYHHVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N3O2/c1-5-7-9-12-15-19-25-23(28)27(21-17-10-8-6-2)24(29)26-20-16-13-11-14-18-22(3)4/h22H,5-21H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of 1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea?
1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea has a molecular weight of 411.68 g/mol, XLogP of 6.86, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea is sourced from PubChem (CID 123349591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).