1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea

C14H22N4O2 — CID 3089827

IUPAC1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
SMILESC#CCNC(=O)NCCCCCCNC(=O)NCC#C
InChIInChI=1S/C14H22N4O2/c1-3-9-15-13(19)17-11-7-5-6-8-12-18-14(20)16-10-4-2/h1-2H,5-12H2,(H2,15,17,19)(H2,16,18,20)
InChIKeyISSJVAOWRBZYEJ-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.41
Rot. Bonds9

About 1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea

1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea (PubChem CID 3089827) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea.

Molecular Properties

Compound Name1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
PubChem CID3089827
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
SMILESC#CCNC(=O)NCCCCCCNC(=O)NCC#C
InChIInChI=1S/C14H22N4O2/c1-3-9-15-13(19)17-11-7-5-6-8-12-18-14(20)16-10-4-2/h1-2H,5-12H2,(H2,15,17,19)(H2,16,18,20)
InChIKeyISSJVAOWRBZYEJ-UHFFFAOYSA-N
XLogP0.41
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea
CID 129322553
1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
1-hex-5-ynyl-3-methylurea
CID 103757181
1-butyl-3-pent-4-ynylurea
CID 103708294
1-butyl-3-octylurea
CID 17269600
1-(2-methylpropyl)-3-prop-2-ynylurea
CID 130662493
N-[4-(4-acetamidobutylcarbamoylamino)butyl]acetamide
CID 144980902
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1,3-bis(but-3-ynyl)urea
CID 21388713
1-propyl-3-tridecylurea
CID 10934987

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea?
The IUPAC name of 1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea (CID 3089827) is 1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea.
What is the SMILES notation for 1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea?
The canonical SMILES for 1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea is C#CCNC(=O)NCCCCCCNC(=O)NCC#C.
What is the InChIKey of 1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea?
The InChIKey is ISSJVAOWRBZYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-9-15-13(19)17-11-7-5-6-8-12-18-14(20)16-10-4-2/h1-2H,5-12H2,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea?
1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea has a molecular weight of 278.36 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea is sourced from PubChem (CID 3089827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).