N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C26H27NO4 — CID 76857554

IUPACN,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H27NO4/c1-29-23-16-22(17-24(30-2)26(23)31-3)14-15-25(28)27(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-17H,18-19H2,1-3H3
InChIKeyOATVWNDEGYGLIL-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.95
Rot. Bonds9

About N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 76857554) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID76857554
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC NameN,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H27NO4/c1-29-23-16-22(17-24(30-2)26(23)31-3)14-15-25(28)27(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-17H,18-19H2,1-3H3
InChIKeyOATVWNDEGYGLIL-UHFFFAOYSA-N
XLogP4.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 34907243
(E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52725212
N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74346559
(E)-N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891342
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-N'-(2-phenylacetyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 24637532
N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 173398122
(E)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51189835
(E)-N-benzyl-N-(2-hydroxyethyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 78854558
(E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 127025128
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 55865826

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 76857554) is N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is OATVWNDEGYGLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-29-23-16-22(17-24(30-2)26(23)31-3)14-15-25(28)27(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-17H,18-19H2,1-3H3.
What are the key properties of N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 417.51 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 76857554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).