N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide

C12H21F2N3O2 — CID 104871085

IUPACN-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide
SMILESCN(CC(F)F)C(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C12H21F2N3O2/c1-17(8-9(13)14)11(18)12(10(15)16-19)6-4-2-3-5-7-12/h9,19H,2-8H2,1H3,(H2,15,16)
InChIKeyMVOCMPRPJYEOJK-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.80
Rot. Bonds4

About N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide

N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide (PubChem CID 104871085) has the molecular formula C12H21F2N3O2 and a molecular weight of 277.31 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide
PubChem CID104871085
Molecular FormulaC12H21F2N3O2
Molecular Weight277.31 g/mol
Exact Mass277.16
IUPAC NameN-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide
SMILESCN(CC(F)F)C(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C12H21F2N3O2/c1-17(8-9(13)14)11(18)12(10(15)16-19)6-4-2-3-5-7-12/h9,19H,2-8H2,1H3,(H2,15,16)
InChIKeyMVOCMPRPJYEOJK-UHFFFAOYSA-N
XLogP1.80
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.80
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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Related Compounds

N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N,3-dimethylcyclobutane-1-carboxamide
CID 104871098
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107482212
N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide
CID 76920181
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide
CID 76920076
N-(cyclohexylmethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide
CID 76921659
1-(N'-hydroxycarbamimidoyl)-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide
CID 107201861
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 76921426
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 76920249
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
CID 80594713
1-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N-methylcyclopentane-1-carboxamide
CID 104553308
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclohexane-1-carboxamide
CID 79470522
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)cycloheptane-1-carboxamide
CID 103955292

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide (CID 104871085) is N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide is CN(CC(F)F)C(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide?
The InChIKey is MVOCMPRPJYEOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O2/c1-17(8-9(13)14)11(18)12(10(15)16-19)6-4-2-3-5-7-12/h9,19H,2-8H2,1H3,(H2,15,16).
What are the key properties of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide?
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide has a molecular weight of 277.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide is sourced from PubChem (CID 104871085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).