(2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide

C27H28N2O — CID 134955118

IUPAC(2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C27H28N2O/c1-4-14-24(25(27(30)29(2)3)21-15-8-5-9-16-21)28-26(22-17-10-6-11-18-22)23-19-12-7-13-20-23/h4-13,15-20,24-25H,1,14H2,2-3H3/t24-,25+/m0/s1
InChIKeyIOONKWUSRORNES-LOSJGSFVSA-N
MW396.53 g/mol
LogP5.34
Rot. Bonds8

About (2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide

(2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide (PubChem CID 134955118) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is (2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide.

Molecular Properties

Compound Name(2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide
PubChem CID134955118
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name(2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C27H28N2O/c1-4-14-24(25(27(30)29(2)3)21-15-8-5-9-16-21)28-26(22-17-10-6-11-18-22)23-19-12-7-13-20-23/h4-13,15-20,24-25H,1,14H2,2-3H3/t24-,25+/m0/s1
InChIKeyIOONKWUSRORNES-LOSJGSFVSA-N
XLogP5.34
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(benzhydrylideneamino)-2-methyl-1-morpholin-4-ylhex-5-en-1-one
CID 134955080
[3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate
CID 177084934
N,N-dimethyl-2,2-diphenylacetamide;prop-2-enoic acid
CID 70599028
N,N-dimethyl-2,2-diphenylacetamide
CID 19693860
N,N-dimethyl-2-phenylpent-4-eneselenoamide
CID 11323079
ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate
CID 25137573
N-(furan-2-yl)-N-(1-phenylbut-3-enyl)acetamide
CID 3147167
N,N-dimethyl-2,2-diphenylacetamide;ethane
CID 67314826
bis(N,N-dimethyl-2,2-diphenylacetamide);sulfane
CID 89402051
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
N,N,2-trimethyl-3-phenylpent-4-enamide
CID 132648038
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867302

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide?
The IUPAC name of (2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide (CID 134955118) is (2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide.
What is the SMILES notation for (2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide?
The canonical SMILES for (2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide is C=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of (2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide?
The InChIKey is IOONKWUSRORNES-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H28N2O/c1-4-14-24(25(27(30)29(2)3)21-15-8-5-9-16-21)28-26(22-17-10-6-11-18-22)23-19-12-7-13-20-23/h4-13,15-20,24-25H,1,14H2,2-3H3/t24-,25+/m0/s1.
What are the key properties of (2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide?
(2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide has a molecular weight of 396.53 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide is sourced from PubChem (CID 134955118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).