1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide

C12H23N3O2 — CID 76920116

IUPAC1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
SMILESCCCNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C12H23N3O2/c1-2-9-14-11(16)12(10(13)15-17)7-5-3-4-6-8-12/h17H,2-9H2,1H3,(H2,13,15)(H,14,16)
InChIKeyKBUARUOYAWZOIE-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.60
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide (PubChem CID 76920116) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
PubChem CID76920116
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
SMILESCCCNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C12H23N3O2/c1-2-9-14-11(16)12(10(13)15-17)7-5-3-4-6-8-12/h17H,2-9H2,1H3,(H2,13,15)(H,14,16)
InChIKeyKBUARUOYAWZOIE-UHFFFAOYSA-N
XLogP1.60
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920211
N-(3-amino-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920303
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298
1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide
CID 76927089
N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 106240207
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919736
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 76920434
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-decyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80593590
N-[3-(ethylamino)-3-oxopropyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 113410980

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide (CID 76920116) is 1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide is CCCNC(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide?
The InChIKey is KBUARUOYAWZOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-2-9-14-11(16)12(10(13)15-17)7-5-3-4-6-8-12/h17H,2-9H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide has a molecular weight of 241.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide is sourced from PubChem (CID 76920116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).