N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine

C18H26N2O3 — CID 87726747

IUPACN-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine
SMILESCOc1ccc(C(C)N2C3COCC2CC(=NO)C3)c(C)c1C
InChIInChI=1S/C18H26N2O3/c1-11-12(2)18(22-4)6-5-17(11)13(3)20-15-7-14(19-21)8-16(20)10-23-9-15/h5-6,13,15-16,21H,7-10H2,1-4H3
InChIKeyUSICXNGIBRQJIS-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.07
Rot. Bonds3

About N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine

N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine (PubChem CID 87726747) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine
PubChem CID87726747
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine
SMILESCOc1ccc(C(C)N2C3COCC2CC(=NO)C3)c(C)c1C
InChIInChI=1S/C18H26N2O3/c1-11-12(2)18(22-4)6-5-17(11)13(3)20-15-7-14(19-21)8-16(20)10-23-9-15/h5-6,13,15-16,21H,7-10H2,1-4H3
InChIKeyUSICXNGIBRQJIS-UHFFFAOYSA-N
XLogP3.07
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]butanamide
CID 71124690
N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-2,3-dihydrofuran-3-carboxamide
CID 71124807
1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]azetidin-3-amine
CID 69186784
N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide
CID 71124533
N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
CID 143623101
6-fluoro-N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-2-carboxamide
CID 71124681
2-(4-methoxy-2,3-dimethylphenyl)propan-1-ol
CID 117284779
1-(4-methoxy-2,3-dimethylphenyl)-N,N-dimethylethanamine
CID 116914636
N'-cyclopropyl-1-(4-methoxy-2,3-dimethylphenyl)ethane-1,2-diamine
CID 116935200
2-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-ol
CID 116964236
1-(4-methoxy-2,3-dimethylphenyl)-2-morpholin-3-ylethanamine
CID 116941505
[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-3-yl]methanamine
CID 69192601

Frequently Asked Questions

What is the IUPAC name of N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine?
The IUPAC name of N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine (CID 87726747) is N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine.
What is the SMILES notation for N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine?
The canonical SMILES for N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine is COc1ccc(C(C)N2C3COCC2CC(=NO)C3)c(C)c1C.
What is the InChIKey of N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine?
The InChIKey is USICXNGIBRQJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-11-12(2)18(22-4)6-5-17(11)13(3)20-15-7-14(19-21)8-16(20)10-23-9-15/h5-6,13,15-16,21H,7-10H2,1-4H3.
What are the key properties of N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine?
N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine has a molecular weight of 318.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine is sourced from PubChem (CID 87726747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).