N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide

C13H23F2N3O3 — CID 107482212

IUPACN-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)N(CCO)CC(F)F)CCCCCC1
InChIInChI=1S/C13H23F2N3O3/c14-10(15)9-18(7-8-19)12(20)13(11(16)17-21)5-3-1-2-4-6-13/h10,19,21H,1-9H2,(H2,16,17)
InChIKeyDEGOEOWROCCHIN-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.16
Rot. Bonds6

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

N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide (PubChem CID 107482212) has the molecular formula C13H23F2N3O3 and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
PubChem CID107482212
Molecular FormulaC13H23F2N3O3
Molecular Weight307.34 g/mol
Exact Mass307.17
IUPAC NameN-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)N(CCO)CC(F)F)CCCCCC1
InChIInChI=1S/C13H23F2N3O3/c14-10(15)9-18(7-8-19)12(20)13(11(16)17-21)5-3-1-2-4-6-13/h10,19,21H,1-9H2,(H2,16,17)
InChIKeyDEGOEOWROCCHIN-UHFFFAOYSA-N
XLogP1.16
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.16
H-Bond Donors ≤ 53
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-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 107482217
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 107479763
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107479760
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 76920095
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide
CID 104871085
1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide
CID 104861721
N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 80597081
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 76921369
1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylcyclopropane-1-carboxamide
CID 80597605
1-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 107479411
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclohexane-1-carboxamide
CID 79470522
1-(N'-hydroxycarbamimidoyl)-N,N-bis(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921125

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide (CID 107482212) is N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide is NC(=NO)C1(C(=O)N(CCO)CC(F)F)CCCCCC1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
The InChIKey is DEGOEOWROCCHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3O3/c14-10(15)9-18(7-8-19)12(20)13(11(16)17-21)5-3-1-2-4-6-13/h10,19,21H,1-9H2,(H2,16,17).
What are the key properties of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide has a molecular weight of 307.34 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 107482212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).