4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

C21H23ClN2O4 — CID 8966362

IUPAC4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-23-21(26)16-8-5-14(6-9-16)13-24(2)19(25)10-7-15-11-17(22)20(28-4)18(12-15)27-3/h5-12H,13H2,1-4H3,(H,23,26)/b10-7+
InChIKeyQYQKLAGLECLBMH-JXMROGBWSA-N
MW402.88 g/mol
LogP3.39
Rot. Bonds7

About 4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8966362) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8966362
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-23-21(26)16-8-5-14(6-9-16)13-24(2)19(25)10-7-15-11-17(22)20(28-4)18(12-15)27-3/h5-12H,13H2,1-4H3,(H,23,26)/b10-7+
InChIKeyQYQKLAGLECLBMH-JXMROGBWSA-N
XLogP3.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967943
4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966743
4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966182
(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34866601
4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966787
4-[[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967021
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9476025
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43010546
N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120
3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide
CID 30806369

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (CID 8966362) is 4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is QYQKLAGLECLBMH-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-23-21(26)16-8-5-14(6-9-16)13-24(2)19(25)10-7-15-11-17(22)20(28-4)18(12-15)27-3/h5-12H,13H2,1-4H3,(H,23,26)/b10-7+.
What are the key properties of 4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 402.88 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8966362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).