1-heptan-4-yl-3-pentylurea

C13H28N2O — CID 123857321

IUPAC1-heptan-4-yl-3-pentylurea
SMILESCCCCCNC(=O)NC(CCC)CCC
InChIInChI=1S/C13H28N2O/c1-4-7-8-11-14-13(16)15-12(9-5-2)10-6-3/h12H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyVHYUJQPKAKZUGN-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.44
Rot. Bonds9

About 1-heptan-4-yl-3-pentylurea

1-heptan-4-yl-3-pentylurea (PubChem CID 123857321) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-heptan-4-yl-3-pentylurea.

Molecular Properties

Compound Name1-heptan-4-yl-3-pentylurea
PubChem CID123857321
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-heptan-4-yl-3-pentylurea
SMILESCCCCCNC(=O)NC(CCC)CCC
InChIInChI=1S/C13H28N2O/c1-4-7-8-11-14-13(16)15-12(9-5-2)10-6-3/h12H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyVHYUJQPKAKZUGN-UHFFFAOYSA-N
XLogP3.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-hexan-3-ylurea
CID 115596662
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
1-hexyl-3-propan-2-ylurea
CID 23264656
1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea
CID 90441493
1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea
CID 129287958
methyl 2-(octylcarbamoylamino)pentanoate
CID 88893462
1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
1-butyl-3-octylurea
CID 17269600
ethane;1-ethyl-3-heptan-4-ylurea;2-methylpropane
CID 178008205
1-(1-hydroxypropan-2-yl)-3-octadecylurea
CID 130441437
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448

Frequently Asked Questions

What is the IUPAC name of 1-heptan-4-yl-3-pentylurea?
The IUPAC name of 1-heptan-4-yl-3-pentylurea (CID 123857321) is 1-heptan-4-yl-3-pentylurea.
What is the SMILES notation for 1-heptan-4-yl-3-pentylurea?
The canonical SMILES for 1-heptan-4-yl-3-pentylurea is CCCCCNC(=O)NC(CCC)CCC.
What is the InChIKey of 1-heptan-4-yl-3-pentylurea?
The InChIKey is VHYUJQPKAKZUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-4-7-8-11-14-13(16)15-12(9-5-2)10-6-3/h12H,4-11H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-heptan-4-yl-3-pentylurea?
1-heptan-4-yl-3-pentylurea has a molecular weight of 228.38 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-yl-3-pentylurea is sourced from PubChem (CID 123857321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).