2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide

C21H26N2O2 — CID 123621403

IUPAC2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide
SMILES[H]/N=C/c1ccccc1CCC(CC)C(=O)N(C)OCc1ccccc1
InChIInChI=1S/C21H26N2O2/c1-3-18(13-14-19-11-7-8-12-20(19)15-22)21(24)23(2)25-16-17-9-5-4-6-10-17/h4-12,15,18,22H,3,13-14,16H2,1-2H3/b22-15+
InChIKeyPMHSTWCPNIAYKE-PXLXIMEGSA-N
MW338.45 g/mol
LogP4.23
Rot. Bonds9

About 2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide

2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide (PubChem CID 123621403) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide.

Molecular Properties

Compound Name2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide
PubChem CID123621403
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide
SMILES[H]/N=C/c1ccccc1CCC(CC)C(=O)N(C)OCc1ccccc1
InChIInChI=1S/C21H26N2O2/c1-3-18(13-14-19-11-7-8-12-20(19)15-22)21(24)23(2)25-16-17-9-5-4-6-10-17/h4-12,15,18,22H,3,13-14,16H2,1-2H3/b22-15+
InChIKeyPMHSTWCPNIAYKE-PXLXIMEGSA-N
XLogP4.23
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylphenyl)methanimine
CID 58827978
(2-butylphenyl)methanimine
CID 143221510
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium
CID 91933613
3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoic acid
CID 123848169
methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
CID 59055890
benzyl 3-carbamimidoylpentanoate
CID 138460777
3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate
CID 54343929
2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl
CID 167543833
(2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane
CID 159051521
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
(3-ethyl-4-methylpent-4-enyl)benzene
CID 123220776

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide?
The IUPAC name of 2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide (CID 123621403) is 2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide.
What is the SMILES notation for 2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide?
The canonical SMILES for 2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide is [H]/N=C/c1ccccc1CCC(CC)C(=O)N(C)OCc1ccccc1.
What is the InChIKey of 2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide?
The InChIKey is PMHSTWCPNIAYKE-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-18(13-14-19-11-7-8-12-20(19)15-22)21(24)23(2)25-16-17-9-5-4-6-10-17/h4-12,15,18,22H,3,13-14,16H2,1-2H3/b22-15+.
What are the key properties of 2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide?
2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide has a molecular weight of 338.45 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide is sourced from PubChem (CID 123621403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).