1-butyl-3-(heptanoylamino)urea

C12H25N3O2 — CID 17381534

IUPAC1-butyl-3-(heptanoylamino)urea
SMILESCCCCCCC(=O)NNC(=O)NCCCC
InChIInChI=1S/C12H25N3O2/c1-3-5-7-8-9-11(16)14-15-12(17)13-10-6-4-2/h3-10H2,1-2H3,(H,14,16)(H2,13,15,17)
InChIKeyVKNVCZJUYCFOTG-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.09
Rot. Bonds8

About 1-butyl-3-(heptanoylamino)urea

1-butyl-3-(heptanoylamino)urea (PubChem CID 17381534) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-butyl-3-(heptanoylamino)urea.

Molecular Properties

Compound Name1-butyl-3-(heptanoylamino)urea
PubChem CID17381534
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name1-butyl-3-(heptanoylamino)urea
SMILESCCCCCCC(=O)NNC(=O)NCCCC
InChIInChI=1S/C12H25N3O2/c1-3-5-7-8-9-11(16)14-15-12(17)13-10-6-4-2/h3-10H2,1-2H3,(H,14,16)(H2,13,15,17)
InChIKeyVKNVCZJUYCFOTG-UHFFFAOYSA-N
XLogP2.09
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(heptanoylamino)urea?
The IUPAC name of 1-butyl-3-(heptanoylamino)urea (CID 17381534) is 1-butyl-3-(heptanoylamino)urea.
What is the SMILES notation for 1-butyl-3-(heptanoylamino)urea?
The canonical SMILES for 1-butyl-3-(heptanoylamino)urea is CCCCCCC(=O)NNC(=O)NCCCC.
What is the InChIKey of 1-butyl-3-(heptanoylamino)urea?
The InChIKey is VKNVCZJUYCFOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-3-5-7-8-9-11(16)14-15-12(17)13-10-6-4-2/h3-10H2,1-2H3,(H,14,16)(H2,13,15,17).
What are the key properties of 1-butyl-3-(heptanoylamino)urea?
1-butyl-3-(heptanoylamino)urea has a molecular weight of 243.35 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(heptanoylamino)urea is sourced from PubChem (CID 17381534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).