N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide

C20H28N2O5 — CID 145437842

IUPACN-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide
SMILESC=CCOCCOCc1ccccc1C(=O)N[C@@H](CC=C)C(=O)N(C)OC
InChIInChI=1S/C20H28N2O5/c1-5-9-18(20(24)22(3)25-4)21-19(23)17-11-8-7-10-16(17)15-27-14-13-26-12-6-2/h5-8,10-11,18H,1-2,9,12-15H2,3-4H3,(H,21,23)/t18-/m0/s1
InChIKeyWOQVSFFIPDETHB-SFHVURJKSA-N
MW376.45 g/mol
LogP2.10
Rot. Bonds13

About N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide

N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide (PubChem CID 145437842) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide
PubChem CID145437842
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC NameN-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide
SMILESC=CCOCCOCc1ccccc1C(=O)N[C@@H](CC=C)C(=O)N(C)OC
InChIInChI=1S/C20H28N2O5/c1-5-9-18(20(24)22(3)25-4)21-19(23)17-11-8-7-10-16(17)15-27-14-13-26-12-6-2/h5-8,10-11,18H,1-2,9,12-15H2,3-4H3,(H,21,23)/t18-/m0/s1
InChIKeyWOQVSFFIPDETHB-SFHVURJKSA-N
XLogP2.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide
CID 145438034
methyl 2-(2-prop-2-enoxyethoxymethyl)benzoate
CID 145437677
2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide
CID 145437481
ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate
CID 145437949
2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid
CID 104548190
N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide
CID 145437702
methyl 3-hydroxy-2-[[2-(methoxymethyl)benzoyl]amino]propanoate
CID 43623509
2-(2-phenoxyethoxymethyl)benzohydrazide
CID 63574381
4-hydroxy-2-[[2-(methoxymethyl)benzoyl]amino]butanoic acid
CID 61243092
2-(2-methoxyethoxymethyl)phenol
CID 21397612
1-[2-(prop-2-enoxymethyl)phenyl]pentan-1-one
CID 100963408
N-[(2S)-1-[4-(dimethylamino)phenyl]propan-2-yl]-2-(methoxymethyl)benzamide
CID 95298041

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide?
The IUPAC name of N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide (CID 145437842) is N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide?
The canonical SMILES for N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide is C=CCOCCOCc1ccccc1C(=O)N[C@@H](CC=C)C(=O)N(C)OC.
What is the InChIKey of N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide?
The InChIKey is WOQVSFFIPDETHB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-5-9-18(20(24)22(3)25-4)21-19(23)17-11-8-7-10-16(17)15-27-14-13-26-12-6-2/h5-8,10-11,18H,1-2,9,12-15H2,3-4H3,(H,21,23)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide?
N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide has a molecular weight of 376.45 g/mol, XLogP of 2.10, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide is sourced from PubChem (CID 145437842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).