N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide

C12H23N3O2 — CID 77071585

IUPACN'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide
SMILESCC1CN(CC2(CC(N)=NO)CC2)CCCO1
InChIInChI=1S/C12H23N3O2/c1-10-8-15(5-2-6-17-10)9-12(3-4-12)7-11(13)14-16/h10,16H,2-9H2,1H3,(H2,13,14)
InChIKeyZDBCGVKYTLPNSS-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.01
Rot. Bonds4

About N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide

N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide (PubChem CID 77071585) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide
PubChem CID77071585
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC NameN'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide
SMILESCC1CN(CC2(CC(N)=NO)CC2)CCCO1
InChIInChI=1S/C12H23N3O2/c1-10-8-15(5-2-6-17-10)9-12(3-4-12)7-11(13)14-16/h10,16H,2-9H2,1H3,(H2,13,14)
InChIKeyZDBCGVKYTLPNSS-UHFFFAOYSA-N
XLogP1.01
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide (CID 77071585) is N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide is CC1CN(CC2(CC(N)=NO)CC2)CCCO1.
What is the InChIKey of N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide?
The InChIKey is ZDBCGVKYTLPNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-10-8-15(5-2-6-17-10)9-12(3-4-12)7-11(13)14-16/h10,16H,2-9H2,1H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide?
N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide has a molecular weight of 241.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 77071585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).