1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide

C13H24N4O3 — CID 76927089

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide
SMILESCNC(=O)CCNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C13H24N4O3/c1-15-10(18)6-9-16-12(19)13(11(14)17-20)7-4-2-3-5-8-13/h20H,2-9H2,1H3,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyQJWVJIKFYMHLDO-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.33
Rot. Bonds5

About 1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide (PubChem CID 76927089) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide
PubChem CID76927089
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide
SMILESCNC(=O)CCNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C13H24N4O3/c1-15-10(18)6-9-16-12(19)13(11(14)17-20)7-4-2-3-5-8-13/h20H,2-9H2,1H3,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyQJWVJIKFYMHLDO-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': '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-(3-amino-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920303
N-[3-(ethylamino)-3-oxopropyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 113410980
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920211
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919736
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 76920434
1-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 62096994
N-[2-(dimethylcarbamoylamino)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 83112793
1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide
CID 104866156
N-[4-(dimethylamino)butyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76929669
N-(2-cyclobutylethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 104864523

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide (CID 76927089) is 1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide is CNC(=O)CCNC(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide?
The InChIKey is QJWVJIKFYMHLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-15-10(18)6-9-16-12(19)13(11(14)17-20)7-4-2-3-5-8-13/h20H,2-9H2,1H3,(H2,14,17)(H,15,18)(H,16,19).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]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 1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 76927089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).