1,3-diamino-1-cycloheptylurea

C8H18N4O — CID 174613757

IUPAC1,3-diamino-1-cycloheptylurea
SMILESNNC(=O)N(N)C1CCCCCC1
InChIInChI=1S/C8H18N4O/c9-11-8(13)12(10)7-5-3-1-2-4-6-7/h7H,1-6,9-10H2,(H,11,13)
InChIKeyMPNLFCATMVEEMV-UHFFFAOYSA-N
MW186.26 g/mol
LogP0.47
Rot. Bonds1

About 1,3-diamino-1-cycloheptylurea

1,3-diamino-1-cycloheptylurea (PubChem CID 174613757) has the molecular formula C8H18N4O and a molecular weight of 186.26 g/mol. Its IUPAC name is 1,3-diamino-1-cycloheptylurea.

Molecular Properties

Compound Name1,3-diamino-1-cycloheptylurea
PubChem CID174613757
Molecular FormulaC8H18N4O
Molecular Weight186.26 g/mol
Exact Mass186.15
IUPAC Name1,3-diamino-1-cycloheptylurea
SMILESNNC(=O)N(N)C1CCCCCC1
InChIInChI=1S/C8H18N4O/c9-11-8(13)12(10)7-5-3-1-2-4-6-7/h7H,1-6,9-10H2,(H,11,13)
InChIKeyMPNLFCATMVEEMV-UHFFFAOYSA-N
XLogP0.47
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[amino(cyclohexyl)amino]-2-oxoacetamide;hydrochloride
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2-[cycloheptyl(methyl)amino]acetohydrazide
CID 63574269
1,1-dicyclohexyl-3-cyclopropylurea
CID 116653816
1,3-diamino-1-(2-butylcyclohexyl)urea
CID 174858599
CID 87476940
CID 87476940
N',N'-dicyclohexylpropanediamide;titanium(2+);dichloride
CID 173136057
N,N'-diamino-N-cyclohexylethanimidamide
CID 142855232
1-amino-1-cyclohexylguanidine
CID 140973086
N,N-dicyclohexylcyclobutanecarboxamide
CID 841777
3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea
CID 174504025
4-[cycloheptyl(methyl)amino]butanehydrazide
CID 63571638

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-cycloheptylurea?
The IUPAC name of 1,3-diamino-1-cycloheptylurea (CID 174613757) is 1,3-diamino-1-cycloheptylurea.
What is the SMILES notation for 1,3-diamino-1-cycloheptylurea?
The canonical SMILES for 1,3-diamino-1-cycloheptylurea is NNC(=O)N(N)C1CCCCCC1.
What is the InChIKey of 1,3-diamino-1-cycloheptylurea?
The InChIKey is MPNLFCATMVEEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O/c9-11-8(13)12(10)7-5-3-1-2-4-6-7/h7H,1-6,9-10H2,(H,11,13).
What are the key properties of 1,3-diamino-1-cycloheptylurea?
1,3-diamino-1-cycloheptylurea has a molecular weight of 186.26 g/mol, XLogP of 0.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-cycloheptylurea is sourced from PubChem (CID 174613757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).