methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate

C30H32N2O4 — CID 177471493

IUPACmethyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate
SMILESCOC(=O)[C@](N=C(c1ccccc1)c1ccccc1)(c1ccccc1)C(C)(C)C(=O)N1CCOCC1
InChIInChI=1S/C30H32N2O4/c1-29(2,27(33)32-19-21-36-22-20-32)30(28(34)35-3,25-17-11-6-12-18-25)31-26(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-18H,19-22H2,1-3H3/t30-/m1/s1
InChIKeyNMIPHYANPAFPHY-SSEXGKCCSA-N
MW484.60 g/mol
LogP4.48
Rot. Bonds7

About methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate

methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate (PubChem CID 177471493) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate
PubChem CID177471493
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Namemethyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate
SMILESCOC(=O)[C@](N=C(c1ccccc1)c1ccccc1)(c1ccccc1)C(C)(C)C(=O)N1CCOCC1
InChIInChI=1S/C30H32N2O4/c1-29(2,27(33)32-19-21-36-22-20-32)30(28(34)35-3,25-17-11-6-12-18-25)31-26(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-18H,19-22H2,1-3H3/t30-/m1/s1
InChIKeyNMIPHYANPAFPHY-SSEXGKCCSA-N
XLogP4.48
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydrazinyl-1-morpholin-4-yl-2-phenylpropan-1-one
CID 126609472
methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
CID 108959939
2-methyl-3-morpholin-4-yl-3-oxo-2-phenylpropanenitrile
CID 14076583
2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione
CID 569666
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106
methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate
CID 116693847
3-methyl-2-(morpholine-4-carbonylamino)-3-phenylbutanoic acid
CID 14213088
1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959874
2-amino-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120594799
2-methyl-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 136579803
(2Z)-1-morpholin-4-yl-2-(1-phenylethylidene)butane-1,3-dione
CID 11380289
2-methyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 55496523

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate?
The IUPAC name of methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate (CID 177471493) is methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate is COC(=O)[C@](N=C(c1ccccc1)c1ccccc1)(c1ccccc1)C(C)(C)C(=O)N1CCOCC1.
What is the InChIKey of methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate?
The InChIKey is NMIPHYANPAFPHY-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-29(2,27(33)32-19-21-36-22-20-32)30(28(34)35-3,25-17-11-6-12-18-25)31-26(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-18H,19-22H2,1-3H3/t30-/m1/s1.
What are the key properties of methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate?
methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate has a molecular weight of 484.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzhydrylideneamino)-3,3-dimethyl-4-morpholin-4-yl-4-oxo-2-phenylbutanoate is sourced from PubChem (CID 177471493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).