(1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine

C26H35N3O2 — CID 89226446

IUPAC(1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine
SMILESC=CCO/N=C(\c1ccc(N2CCOCC2)cc1)C(CC)(Cc1ccccc1)N(C)C
InChIInChI=1S/C26H35N3O2/c1-5-18-31-27-25(23-12-14-24(15-13-23)29-16-19-30-20-17-29)26(6-2,28(3)4)21-22-10-8-7-9-11-22/h5,7-15H,1,6,16-21H2,2-4H3/b27-25+
InChIKeyNPWSSYCYBGCSDE-IMVLJIQESA-N
MW421.59 g/mol
LogP4.38
Rot. Bonds10

About (1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine

(1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine (PubChem CID 89226446) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine.

Molecular Properties

Compound Name(1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine
PubChem CID89226446
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine
SMILESC=CCO/N=C(\c1ccc(N2CCOCC2)cc1)C(CC)(Cc1ccccc1)N(C)C
InChIInChI=1S/C26H35N3O2/c1-5-18-31-27-25(23-12-14-24(15-13-23)29-16-19-30-20-17-29)26(6-2,28(3)4)21-22-10-8-7-9-11-22/h5,7-15H,1,6,16-21H2,2-4H3/b27-25+
InChIKeyNPWSSYCYBGCSDE-IMVLJIQESA-N
XLogP4.38
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.38
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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Related Compounds

2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine
CID 58763799
(1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-phenylmethoxyiminobutan-2-amine
CID 20734607
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034
2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 152691568
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine
CID 25166769
[(2S)-2-benzyl-1-(4-morpholin-4-ylphenyl)-1-oxobutan-2-yl]-dimethylazanium
CID 6966491
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;(4-ethenylphenyl)methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetate;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one;methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;(Z)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-yl-N-prop-2-enoxypropan-1-imine;2-[2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetyl]oxyethyl prop-2-enoate
CID 172980887
2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)butan-2-amine;1,3,5-triazine
CID 66962333
3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
CID 138623146
2-benzyl-2-[dimethyl(trimethylsilyl)silyl]oxy-1-(4-morpholin-4-ylphenyl)butan-1-one
CID 164713973
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 158412646

Frequently Asked Questions

What is the IUPAC name of (1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine?
The IUPAC name of (1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine (CID 89226446) is (1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine.
What is the SMILES notation for (1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine?
The canonical SMILES for (1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine is C=CCO/N=C(\c1ccc(N2CCOCC2)cc1)C(CC)(Cc1ccccc1)N(C)C.
What is the InChIKey of (1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine?
The InChIKey is NPWSSYCYBGCSDE-IMVLJIQESA-N. The full InChI is InChI=1S/C26H35N3O2/c1-5-18-31-27-25(23-12-14-24(15-13-23)29-16-19-30-20-17-29)26(6-2,28(3)4)21-22-10-8-7-9-11-22/h5,7-15H,1,6,16-21H2,2-4H3/b27-25+.
What are the key properties of (1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine?
(1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine has a molecular weight of 421.59 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-prop-2-enoxyiminobutan-2-amine is sourced from PubChem (CID 89226446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).