N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide

C19H25NO3 — CID 25232470

IUPACN-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide
SMILESC=CCC(=O)N(Cc1ccccc1)[C@@H](C=C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H25NO3/c1-5-10-18(21)20(13-15-11-8-7-9-12-15)16(6-2)17-14-22-19(3,4)23-17/h5-9,11-12,16-17H,1-2,10,13-14H2,3-4H3/t16-,17+/m0/s1
InChIKeyQGBKHNRLCYFENQ-DLBZAZTESA-N
MW315.41 g/mol
LogP3.30
Rot. Bonds7

About N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide

N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide (PubChem CID 25232470) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide
PubChem CID25232470
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC NameN-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide
SMILESC=CCC(=O)N(Cc1ccccc1)[C@@H](C=C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H25NO3/c1-5-10-18(21)20(13-15-11-8-7-9-12-15)16(6-2)17-14-22-19(3,4)23-17/h5-9,11-12,16-17H,1-2,10,13-14H2,3-4H3/t16-,17+/m0/s1
InChIKeyQGBKHNRLCYFENQ-DLBZAZTESA-N
XLogP3.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine
CID 15114850
N,N-dibenzyl-3-(2-methyl-1,3-dioxolan-2-yl)propanamide
CID 10640829
(3E)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)pent-3-enamide
CID 50963101
N-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide
CID 67332460
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67341510
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide
CID 91607690
1-[1,3-dioxolan-4-yl-(3-fluorophenyl)methyl]-5-(1-fluoroethenyl)-3,3-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-2-one
CID 143635734
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide?
The IUPAC name of N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide (CID 25232470) is N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide.
What is the SMILES notation for N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide?
The canonical SMILES for N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide is C=CCC(=O)N(Cc1ccccc1)[C@@H](C=C)[C@H]1COC(C)(C)O1.
What is the InChIKey of N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide?
The InChIKey is QGBKHNRLCYFENQ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-10-18(21)20(13-15-11-8-7-9-12-15)16(6-2)17-14-22-19(3,4)23-17/h5-9,11-12,16-17H,1-2,10,13-14H2,3-4H3/t16-,17+/m0/s1.
What are the key properties of N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide?
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide has a molecular weight of 315.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]but-3-enamide is sourced from PubChem (CID 25232470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).