(E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid

C24H27N3O5 — CID 155007571

IUPAC(E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid
SMILESC=N/C(=C(/COC(=O)N(C)Cc1ccccc1)N(C)C)c1ccc(O/C=C/C(=O)O)cc1
InChIInChI=1S/C24H27N3O5/c1-25-23(19-10-12-20(13-11-19)31-15-14-22(28)29)21(26(2)3)17-32-24(30)27(4)16-18-8-6-5-7-9-18/h5-15H,1,16-17H2,2-4H3,(H,28,29)/b15-14+,23-21-
InChIKeyKCIBLOWXDBCSEO-GONAIXDFSA-N
MW437.50 g/mol
LogP3.86
Rot. Bonds10

About (E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid

(E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid (PubChem CID 155007571) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid
PubChem CID155007571
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name(E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid
SMILESC=N/C(=C(/COC(=O)N(C)Cc1ccccc1)N(C)C)c1ccc(O/C=C/C(=O)O)cc1
InChIInChI=1S/C24H27N3O5/c1-25-23(19-10-12-20(13-11-19)31-15-14-22(28)29)21(26(2)3)17-32-24(30)27(4)16-18-8-6-5-7-9-18/h5-15H,1,16-17H2,2-4H3,(H,28,29)/b15-14+,23-21-
InChIKeyKCIBLOWXDBCSEO-GONAIXDFSA-N
XLogP3.86
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

fluoro N-benzyl-N-methylcarbamate
CID 144758254
2,2,2-trifluoroethyl N-benzyl-N-methylcarbamate
CID 65173330
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678279
(Z)-N-benzyl-N-methyl-2-(methylideneamino)-3-phenylprop-2-enamide
CID 153403970
phenyl N-[(4-carbamoylphenyl)methyl]-N-methylcarbamate
CID 60734083
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
1-N,4-N-dibenzyl-1,2,2,3,3,4,5,5,6,6-decafluoro-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 5018753
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770411
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-phenylacetate
CID 55319362
[2-[benzyl(methyl)amino]-2-oxoethyl] propanoate
CID 57155799
2-[4-[[methyl(naphthalene-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 138043891

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid (CID 155007571) is (E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid is C=N/C(=C(/COC(=O)N(C)Cc1ccccc1)N(C)C)c1ccc(O/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid?
The InChIKey is KCIBLOWXDBCSEO-GONAIXDFSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-25-23(19-10-12-20(13-11-19)31-15-14-22(28)29)21(26(2)3)17-32-24(30)27(4)16-18-8-6-5-7-9-18/h5-15H,1,16-17H2,2-4H3,(H,28,29)/b15-14+,23-21-.
What are the key properties of (E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid?
(E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid has a molecular weight of 437.50 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-3-[benzyl(methyl)carbamoyl]oxy-2-(dimethylamino)-1-(methylideneamino)prop-1-enyl]phenoxy]prop-2-enoic acid is sourced from PubChem (CID 155007571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).