N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine

C23H38N2O3 — CID 4658554

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine
SMILESCOc1ccc(CCN(C)C2CCCCCCCCCCC2=NO)cc1OC
InChIInChI=1S/C23H38N2O3/c1-25(17-16-19-14-15-22(27-2)23(18-19)28-3)21-13-11-9-7-5-4-6-8-10-12-20(21)24-26/h14-15,18,21,26H,4-13,16-17H2,1-3H3
InChIKeyOKQVTRUHFPZACW-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.29
Rot. Bonds6

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine (PubChem CID 4658554) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine
PubChem CID4658554
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine
SMILESCOc1ccc(CCN(C)C2CCCCCCCCCCC2=NO)cc1OC
InChIInChI=1S/C23H38N2O3/c1-25(17-16-19-14-15-22(27-2)23(18-19)28-3)21-13-11-9-7-5-4-6-8-10-12-20(21)24-26/h14-15,18,21,26H,4-13,16-17H2,1-3H3
InChIKeyOKQVTRUHFPZACW-UHFFFAOYSA-N
XLogP5.29
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.29
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-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyladamantan-2-amine
CID 783806
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214091
N-(cyclohexylcarbamoyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetamide
CID 8583881
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865862
N'-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentanecarboximidamide
CID 63173820
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
(2R)-N-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 8681787
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 47020637
(NE)-N-[2-(2,3,4-trimethoxyphenyl)cyclohexylidene]hydroxylamine
CID 5380531
methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1118586
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine (CID 4658554) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine is COc1ccc(CCN(C)C2CCCCCCCCCCC2=NO)cc1OC.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine?
The InChIKey is OKQVTRUHFPZACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-25(17-16-19-14-15-22(27-2)23(18-19)28-3)21-13-11-9-7-5-4-6-8-10-12-20(21)24-26/h14-15,18,21,26H,4-13,16-17H2,1-3H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine has a molecular weight of 390.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclododecylidene]hydroxylamine is sourced from PubChem (CID 4658554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).