N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine

C21H34N2O3 — CID 90782013

IUPACN-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine
SMILESC/C=C/COc1cc(C)c(OCCCN(CC)CC(C)=NOC)c(C)c1
InChIInChI=1S/C21H34N2O3/c1-7-9-12-25-20-14-17(3)21(18(4)15-20)26-13-10-11-23(8-2)16-19(5)22-24-6/h7,9,14-15H,8,10-13,16H2,1-6H3/b9-7+,22-19?
InChIKeyFBSBHGPGYONAOF-GQQZLDQXSA-N
MW362.51 g/mol
LogP4.37
Rot. Bonds12

About N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine

N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine (PubChem CID 90782013) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine.

Molecular Properties

Compound NameN-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine
PubChem CID90782013
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC NameN-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine
SMILESC/C=C/COc1cc(C)c(OCCCN(CC)CC(C)=NOC)c(C)c1
InChIInChI=1S/C21H34N2O3/c1-7-9-12-25-20-14-17(3)21(18(4)15-20)26-13-10-11-23(8-2)16-19(5)22-24-6/h7,9,14-15H,8,10-13,16H2,1-6H3/b9-7+,22-19?
InChIKeyFBSBHGPGYONAOF-GQQZLDQXSA-N
XLogP4.37
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine
CID 22963231
(2E)-N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-2-methoxyimino-N-methylpropan-1-amine
CID 22963155
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine
CID 22963157
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine
CID 22963252
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine
CID 23379547
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)butan-1-amine
CID 158008725
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminopropyl)hexan-1-amine
CID 90730400
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine
CID 23379407
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine
CID 158394086
(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine
CID 22962576

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine?
The IUPAC name of N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine (CID 90782013) is N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine.
What is the SMILES notation for N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine?
The canonical SMILES for N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine is C/C=C/COc1cc(C)c(OCCCN(CC)CC(C)=NOC)c(C)c1.
What is the InChIKey of N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine?
The InChIKey is FBSBHGPGYONAOF-GQQZLDQXSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-7-9-12-25-20-14-17(3)21(18(4)15-20)26-13-10-11-23(8-2)16-19(5)22-24-6/h7,9,14-15H,8,10-13,16H2,1-6H3/b9-7+,22-19?.
What are the key properties of N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine?
N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine has a molecular weight of 362.51 g/mol, XLogP of 4.37, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine is sourced from PubChem (CID 90782013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).