N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide

C13H24N4O3 — CID 76920211

IUPACN-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
SMILESCC(=O)NCCNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C13H24N4O3/c1-10(18)15-8-9-16-12(19)13(11(14)17-20)6-4-2-3-5-7-13/h20H,2-9H2,1H3,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyCTMMVXPYTNYQED-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.33
Rot. Bonds5

About N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide

N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide (PubChem CID 76920211) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
PubChem CID76920211
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC NameN-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
SMILESCC(=O)NCCNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C13H24N4O3/c1-10(18)15-8-9-16-12(19)13(11(14)17-20)6-4-2-3-5-7-13/h20H,2-9H2,1H3,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyCTMMVXPYTNYQED-UHFFFAOYSA-N
XLogP0.33
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
N-(3-amino-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920303
N-[2-(dimethylcarbamoylamino)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 83112793
1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide
CID 104866156
1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide
CID 76927089
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919736
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 76920434
N-[4-(dimethylamino)butyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76929669
N-(2-cyclobutylethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 104864523
1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide
CID 104877300

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide (CID 76920211) is N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide is CC(=O)NCCNC(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
The InChIKey is CTMMVXPYTNYQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-10(18)15-8-9-16-12(19)13(11(14)17-20)6-4-2-3-5-7-13/h20H,2-9H2,1H3,(H2,14,17)(H,15,18)(H,16,19).
What are the key properties of N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 76920211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).