1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide

C13H23N3O2 — CID 80594068

IUPAC1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide
SMILESCC1(C)CCCN(C(=O)C2(C(N)=NO)CC2)CC1
InChIInChI=1S/C13H23N3O2/c1-12(2)4-3-8-16(9-7-12)11(17)13(5-6-13)10(14)15-18/h18H,3-9H2,1-2H3,(H2,14,15)
InChIKeyPEAOMJKYQVVBSK-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.55
Rot. Bonds2

About 1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide

1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide (PubChem CID 80594068) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide.

Molecular Properties

Compound Name1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide
PubChem CID80594068
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide
SMILESCC1(C)CCCN(C(=O)C2(C(N)=NO)CC2)CC1
InChIInChI=1S/C13H23N3O2/c1-12(2)4-3-8-16(9-7-12)11(17)13(5-6-13)10(14)15-18/h18H,3-9H2,1-2H3,(H2,14,15)
InChIKeyPEAOMJKYQVVBSK-UHFFFAOYSA-N
XLogP1.55
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide?
The IUPAC name of 1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide (CID 80594068) is 1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide.
What is the SMILES notation for 1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide?
The canonical SMILES for 1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide is CC1(C)CCCN(C(=O)C2(C(N)=NO)CC2)CC1.
What is the InChIKey of 1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide?
The InChIKey is PEAOMJKYQVVBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-12(2)4-3-8-16(9-7-12)11(17)13(5-6-13)10(14)15-18/h18H,3-9H2,1-2H3,(H2,14,15).
What are the key properties of 1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide?
1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide has a molecular weight of 253.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide is sourced from PubChem (CID 80594068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).