4-hexanoylbenzenecarboximidamide

C13H18N2O — CID 57228852

IUPAC4-hexanoylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)CCCCC)cc1
InChIInChI=1S/C13H18N2O/c1-2-3-4-5-12(16)10-6-8-11(9-7-10)13(14)15/h6-9H,2-5H2,1H3,(H3,14,15)
InChIKeyOXBCBSDHOTVSMU-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.73
Rot. Bonds6

About 4-hexanoylbenzenecarboximidamide

4-hexanoylbenzenecarboximidamide (PubChem CID 57228852) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-hexanoylbenzenecarboximidamide.

Molecular Properties

Compound Name4-hexanoylbenzenecarboximidamide
PubChem CID57228852
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-hexanoylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)CCCCC)cc1
InChIInChI=1S/C13H18N2O/c1-2-3-4-5-12(16)10-6-8-11(9-7-10)13(14)15/h6-9H,2-5H2,1H3,(H3,14,15)
InChIKeyOXBCBSDHOTVSMU-UHFFFAOYSA-N
XLogP2.73
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate
CID 15435568
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
4-butoxybenzenecarboximidamide
CID 3015454
1-[4-(aminomethyl)phenyl]undecan-1-one
CID 116548206
4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide
CID 91114459
3,4-diamino-2-hexanoylbenzenecarboximidamide
CID 23439150
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889

Frequently Asked Questions

What is the IUPAC name of 4-hexanoylbenzenecarboximidamide?
The IUPAC name of 4-hexanoylbenzenecarboximidamide (CID 57228852) is 4-hexanoylbenzenecarboximidamide.
What is the SMILES notation for 4-hexanoylbenzenecarboximidamide?
The canonical SMILES for 4-hexanoylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(C(=O)CCCCC)cc1.
What is the InChIKey of 4-hexanoylbenzenecarboximidamide?
The InChIKey is OXBCBSDHOTVSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-3-4-5-12(16)10-6-8-11(9-7-10)13(14)15/h6-9H,2-5H2,1H3,(H3,14,15).
What are the key properties of 4-hexanoylbenzenecarboximidamide?
4-hexanoylbenzenecarboximidamide has a molecular weight of 218.30 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexanoylbenzenecarboximidamide is sourced from PubChem (CID 57228852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).