1-(carbamoylamino)heptylurea

C9H20N4O2 — CID 91212304

IUPAC1-(carbamoylamino)heptylurea
SMILESCCCCCCC(NC(N)=O)NC(N)=O
InChIInChI=1S/C9H20N4O2/c1-2-3-4-5-6-7(12-8(10)14)13-9(11)15/h7H,2-6H2,1H3,(H3,10,12,14)(H3,11,13,15)
InChIKeyATVLRIPXTVBMMK-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.62
Rot. Bonds7

About 1-(carbamoylamino)heptylurea

1-(carbamoylamino)heptylurea (PubChem CID 91212304) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(carbamoylamino)heptylurea.

Molecular Properties

Compound Name1-(carbamoylamino)heptylurea
PubChem CID91212304
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name1-(carbamoylamino)heptylurea
SMILESCCCCCCC(NC(N)=O)NC(N)=O
InChIInChI=1S/C9H20N4O2/c1-2-3-4-5-6-7(12-8(10)14)13-9(11)15/h7H,2-6H2,1H3,(H3,10,12,14)(H3,11,13,15)
InChIKeyATVLRIPXTVBMMK-UHFFFAOYSA-N
XLogP0.62
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-amino-N-[1-(8-aminooctanoylamino)octyl]octanamide
CID 18787747
N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide
CID 141044961
2-hydroxyoctadecanamide
CID 14598043
2-sulfanyl-N-[1-[(2-sulfanylacetyl)amino]hexyl]acetamide
CID 141139976
1,1,1-trimethoxydecan-2-ylurea
CID 151627200
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
1-(carbamoylamino)octan-3-ylurea
CID 154304190
2-hexyloctanamide
CID 87302701
2-dodecylnonadecanamide
CID 175503182
2-octyldecanamide
CID 19104479
nitroso 2-hydroxydecanoate
CID 175298804
2-butyltetradecanamide
CID 57191211

Frequently Asked Questions

What is the IUPAC name of 1-(carbamoylamino)heptylurea?
The IUPAC name of 1-(carbamoylamino)heptylurea (CID 91212304) is 1-(carbamoylamino)heptylurea.
What is the SMILES notation for 1-(carbamoylamino)heptylurea?
The canonical SMILES for 1-(carbamoylamino)heptylurea is CCCCCCC(NC(N)=O)NC(N)=O.
What is the InChIKey of 1-(carbamoylamino)heptylurea?
The InChIKey is ATVLRIPXTVBMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-2-3-4-5-6-7(12-8(10)14)13-9(11)15/h7H,2-6H2,1H3,(H3,10,12,14)(H3,11,13,15).
What are the key properties of 1-(carbamoylamino)heptylurea?
1-(carbamoylamino)heptylurea has a molecular weight of 216.28 g/mol, XLogP of 0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamoylamino)heptylurea is sourced from PubChem (CID 91212304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).