N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide

C22H28ClNO5 — CID 10574215

IUPACN-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CC(NC(C)=O)c2cc(OC)c(OC)cc2CCCl)cc1OC
InChIInChI=1S/C22H28ClNO5/c1-14(25)24-18(10-15-6-7-19(26-2)20(11-15)27-3)17-13-22(29-5)21(28-4)12-16(17)8-9-23/h6-7,11-13,18H,8-10H2,1-5H3,(H,24,25)
InChIKeyKIVFLMHDRHLINN-UHFFFAOYSA-N
MW421.92 g/mol
LogP3.92
Rot. Bonds10

About N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide

N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 10574215) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID10574215
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC NameN-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CC(NC(C)=O)c2cc(OC)c(OC)cc2CCCl)cc1OC
InChIInChI=1S/C22H28ClNO5/c1-14(25)24-18(10-15-6-7-19(26-2)20(11-15)27-3)17-13-22(29-5)21(28-4)12-16(17)8-9-23/h6-7,11-13,18H,8-10H2,1-5H3,(H,24,25)
InChIKeyKIVFLMHDRHLINN-UHFFFAOYSA-N
XLogP3.92
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
N-[(2R)-3-(3,4-dimethoxyphenyl)-2-methylpropyl]acetamide
CID 97249003
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 10574215) is N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CC(NC(C)=O)c2cc(OC)c(OC)cc2CCCl)cc1OC.
What is the InChIKey of N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is KIVFLMHDRHLINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO5/c1-14(25)24-18(10-15-6-7-19(26-2)20(11-15)27-3)17-13-22(29-5)21(28-4)12-16(17)8-9-23/h6-7,11-13,18H,8-10H2,1-5H3,(H,24,25).
What are the key properties of N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide?
N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 421.92 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-chloroethyl)-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 10574215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).