1-butyl-3-pent-4-ynylurea

C10H18N2O — CID 103708294

IUPAC1-butyl-3-pent-4-ynylurea
SMILESC#CCCCNC(=O)NCCCC
InChIInChI=1S/C10H18N2O/c1-3-5-7-9-12-10(13)11-8-6-4-2/h1H,4-9H2,2H3,(H2,11,12,13)
InChIKeyDPZWOLYMIAOTEF-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.50
Rot. Bonds6

About 1-butyl-3-pent-4-ynylurea

1-butyl-3-pent-4-ynylurea (PubChem CID 103708294) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-butyl-3-pent-4-ynylurea.

Molecular Properties

Compound Name1-butyl-3-pent-4-ynylurea
PubChem CID103708294
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-butyl-3-pent-4-ynylurea
SMILESC#CCCCNC(=O)NCCCC
InChIInChI=1S/C10H18N2O/c1-3-5-7-9-12-10(13)11-8-6-4-2/h1H,4-9H2,2H3,(H2,11,12,13)
InChIKeyDPZWOLYMIAOTEF-UHFFFAOYSA-N
XLogP1.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-prop-2-ynylurea
CID 14344956
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-tert-butyl-3-pent-4-ynylurea
CID 103753240
1-butyl-3-octylurea
CID 17269600
1-hex-5-ynyl-3-methylurea
CID 103757181
1,3-bis(but-3-ynyl)urea
CID 21388713
2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid
CID 114159413
1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea
CID 100690270
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830
1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
CID 3089827
1-butyl-3-methylurea;hydrochloride
CID 20501295
1-propyl-3-tridecylurea
CID 10934987

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-pent-4-ynylurea?
The IUPAC name of 1-butyl-3-pent-4-ynylurea (CID 103708294) is 1-butyl-3-pent-4-ynylurea.
What is the SMILES notation for 1-butyl-3-pent-4-ynylurea?
The canonical SMILES for 1-butyl-3-pent-4-ynylurea is C#CCCCNC(=O)NCCCC.
What is the InChIKey of 1-butyl-3-pent-4-ynylurea?
The InChIKey is DPZWOLYMIAOTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-5-7-9-12-10(13)11-8-6-4-2/h1H,4-9H2,2H3,(H2,11,12,13).
What are the key properties of 1-butyl-3-pent-4-ynylurea?
1-butyl-3-pent-4-ynylurea has a molecular weight of 182.27 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-pent-4-ynylurea is sourced from PubChem (CID 103708294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).