2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C23H31ClN2O5S — CID 3966116

IUPAC2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)CCl
InChIInChI=1S/C23H31ClN2O5S/c1-29-12-5-10-25(22(27)15-24)17-23(28)26(16-19-6-4-13-32-19)11-9-18-7-8-20(30-2)21(14-18)31-3/h4,6-8,13-14H,5,9-12,15-17H2,1-3H3
InChIKeyUMHMBXRVXBCXHT-UHFFFAOYSA-N
MW483.03 g/mol
LogP3.44
Rot. Bonds14

About 2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3966116) has the molecular formula C23H31ClN2O5S and a molecular weight of 483.03 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3966116
Molecular FormulaC23H31ClN2O5S
Molecular Weight483.03 g/mol
Exact Mass482.16
IUPAC Name2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)CCl
InChIInChI=1S/C23H31ClN2O5S/c1-29-12-5-10-25(22(27)15-24)17-23(28)26(16-19-6-4-13-32-19)11-9-18-7-8-20(30-2)21(14-18)31-3/h4,6-8,13-14H,5,9-12,15-17H2,1-3H3
InChIKeyUMHMBXRVXBCXHT-UHFFFAOYSA-N
XLogP3.44
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 4300796
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664023
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3974835
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4004907
2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4214587
2-[butyl(dimethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5225443
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide
CID 3944832
3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3654381
2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3960457
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4029662
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4071531
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4277311

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3966116) is 2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is UMHMBXRVXBCXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O5S/c1-29-12-5-10-25(22(27)15-24)17-23(28)26(16-19-6-4-13-32-19)11-9-18-7-8-20(30-2)21(14-18)31-3/h4,6-8,13-14H,5,9-12,15-17H2,1-3H3.
What are the key properties of 2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 483.03 g/mol, XLogP of 3.44, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3966116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).