(E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one

C24H29NO4 — CID 134836280

IUPAC(E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one
SMILESCO/C(=C/C(=O)c1ccccc1)[C@@H]([C@H]1COC(C)(C)O1)N(C)Cc1ccccc1
InChIInChI=1S/C24H29NO4/c1-24(2)28-17-22(29-24)23(25(3)16-18-11-7-5-8-12-18)21(27-4)15-20(26)19-13-9-6-10-14-19/h5-15,22-23H,16-17H2,1-4H3/b21-15+/t22-,23+/m1/s1
InChIKeyDRYSDEDWIUTGAK-PLSSCBABSA-N
MW395.50 g/mol
LogP4.05
Rot. Bonds8

About (E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one

(E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one (PubChem CID 134836280) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one
PubChem CID134836280
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one
SMILESCO/C(=C/C(=O)c1ccccc1)[C@@H]([C@H]1COC(C)(C)O1)N(C)Cc1ccccc1
InChIInChI=1S/C24H29NO4/c1-24(2)28-17-22(29-24)23(25(3)16-18-11-7-5-8-12-18)21(27-4)15-20(26)19-13-9-6-10-14-19/h5-15,22-23H,16-17H2,1-4H3/b21-15+/t22-,23+/m1/s1
InChIKeyDRYSDEDWIUTGAK-PLSSCBABSA-N
XLogP4.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-((3aR,4S,7R,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydrobenzo[d][1,3]dioxole-4,7-diyl)dibenzamide (racemic)
CID 125462009
(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134835855
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836023
(E,4S)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836025
2-[Benzyl-[[5-(ethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
CID 134864157
2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
CID 134864327
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one
CID 135063081
[(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone
CID 10947331
(Z,4S)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 101778329
2-[Benzyl-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-1-phenylethanone
CID 20451283
N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide
CID 10894322
N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide
CID 10948129

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one?
The IUPAC name of (E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one (CID 134836280) is (E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one?
The canonical SMILES for (E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one is CO/C(=C/C(=O)c1ccccc1)[C@@H]([C@H]1COC(C)(C)O1)N(C)Cc1ccccc1.
What is the InChIKey of (E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one?
The InChIKey is DRYSDEDWIUTGAK-PLSSCBABSA-N. The full InChI is InChI=1S/C24H29NO4/c1-24(2)28-17-22(29-24)23(25(3)16-18-11-7-5-8-12-18)21(27-4)15-20(26)19-13-9-6-10-14-19/h5-15,22-23H,16-17H2,1-4H3/b21-15+/t22-,23+/m1/s1.
What are the key properties of (E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one?
(E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one has a molecular weight of 395.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one is sourced from PubChem (CID 134836280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).