1-butyl-3-(2-cyanopropyl)urea

C9H17N3O — CID 62653117

IUPAC1-butyl-3-(2-cyanopropyl)urea
SMILESCCCCNC(=O)NCC(C)C#N
InChIInChI=1S/C9H17N3O/c1-3-4-5-11-9(13)12-7-8(2)6-10/h8H,3-5,7H2,1-2H3,(H2,11,12,13)
InChIKeyAOEPDDAMZJXWNA-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.25
Rot. Bonds5

About 1-butyl-3-(2-cyanopropyl)urea

1-butyl-3-(2-cyanopropyl)urea (PubChem CID 62653117) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-butyl-3-(2-cyanopropyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-cyanopropyl)urea
PubChem CID62653117
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-butyl-3-(2-cyanopropyl)urea
SMILESCCCCNC(=O)NCC(C)C#N
InChIInChI=1S/C9H17N3O/c1-3-4-5-11-9(13)12-7-8(2)6-10/h8H,3-5,7H2,1-2H3,(H2,11,12,13)
InChIKeyAOEPDDAMZJXWNA-UHFFFAOYSA-N
XLogP1.25
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.25
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-(2-aminopropyl)-3-butylurea
CID 63733148
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-[2-(ethylamino)propyl]urea
CID 22381398
1-butyl-3-(2-ethoxypropyl)urea
CID 115660949
1-butyl-3-cyanourea
CID 115571493
1-hexyl-3-(2-hydroxypropyl)urea
CID 137320550
1-butyl-3-octylurea
CID 17269600
1-(cyanomethyl)-3-pentylurea
CID 108864748
N-(2-cyanopropyl)-2-propylpentanamide
CID 115532839
2-(2-cyanopropylamino)-N-propylpropanamide
CID 61477003
1-butyl-3-methylurea;hydrochloride
CID 20501295
1-butyl-3-prop-2-ynylurea
CID 14344956

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-cyanopropyl)urea?
The IUPAC name of 1-butyl-3-(2-cyanopropyl)urea (CID 62653117) is 1-butyl-3-(2-cyanopropyl)urea.
What is the SMILES notation for 1-butyl-3-(2-cyanopropyl)urea?
The canonical SMILES for 1-butyl-3-(2-cyanopropyl)urea is CCCCNC(=O)NCC(C)C#N.
What is the InChIKey of 1-butyl-3-(2-cyanopropyl)urea?
The InChIKey is AOEPDDAMZJXWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-3-4-5-11-9(13)12-7-8(2)6-10/h8H,3-5,7H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-butyl-3-(2-cyanopropyl)urea?
1-butyl-3-(2-cyanopropyl)urea has a molecular weight of 183.25 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-cyanopropyl)urea is sourced from PubChem (CID 62653117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).