4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide

C27H28N2O5 — CID 32515361

IUPAC4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide
SMILESCOc1cc(NC(=O)/C=C/c2cccc(OCc3ccccc3)c2)c(C(=O)N(C)C)cc1OC
InChIInChI=1S/C27H28N2O5/c1-29(2)27(31)22-16-24(32-3)25(33-4)17-23(22)28-26(30)14-13-19-11-8-12-21(15-19)34-18-20-9-6-5-7-10-20/h5-17H,18H2,1-4H3,(H,28,30)/b14-13+
InChIKeyIHARRIYIDMZZPG-BUHFOSPRSA-N
MW460.53 g/mol
LogP4.64
Rot. Bonds9

About 4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide

4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide (PubChem CID 32515361) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide
PubChem CID32515361
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide
SMILESCOc1cc(NC(=O)/C=C/c2cccc(OCc3ccccc3)c2)c(C(=O)N(C)C)cc1OC
InChIInChI=1S/C27H28N2O5/c1-29(2)27(31)22-16-24(32-3)25(33-4)17-23(22)28-26(30)14-13-19-11-8-12-21(15-19)34-18-20-9-6-5-7-10-20/h5-17H,18H2,1-4H3,(H,28,30)/b14-13+
InChIKeyIHARRIYIDMZZPG-BUHFOSPRSA-N
XLogP4.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-4,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 72688755
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 29194971
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(3-phenylmethoxyphenyl)prop-2-enamide
CID 45376472
(E)-3-(3-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]prop-2-enamide
CID 27838770
4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 71741197
N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 6234287
N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55736389
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 45427989
(E)-N-(2,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188946
(E)-N-[4-(dimethylamino)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1190683
(E)-3-(3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 35053594
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide (CID 32515361) is 4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for 4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide is COc1cc(NC(=O)/C=C/c2cccc(OCc3ccccc3)c2)c(C(=O)N(C)C)cc1OC.
What is the InChIKey of 4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is IHARRIYIDMZZPG-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-29(2)27(31)22-16-24(32-3)25(33-4)17-23(22)28-26(30)14-13-19-11-8-12-21(15-19)34-18-20-9-6-5-7-10-20/h5-17H,18H2,1-4H3,(H,28,30)/b14-13+.
What are the key properties of 4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide?
4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 460.53 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 32515361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).