3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide

C29H34Cl2N2O5S — CID 3944832

IUPAC3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H34Cl2N2O5S/c1-4-38-13-6-11-33(29(35)22-16-23(30)18-24(31)17-22)20-28(34)32(19-25-7-5-14-39-25)12-10-21-8-9-26(36-2)27(15-21)37-3/h5,7-9,14-18H,4,6,10-13,19-20H2,1-3H3
InChIKeyOVPZQBQEOOTETC-UHFFFAOYSA-N
MW593.57 g/mol
LogP6.21
Rot. Bonds15

About 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide

3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide (PubChem CID 3944832) has the molecular formula C29H34Cl2N2O5S and a molecular weight of 593.57 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide
PubChem CID3944832
Molecular FormulaC29H34Cl2N2O5S
Molecular Weight593.57 g/mol
Exact Mass592.16
IUPAC Name3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H34Cl2N2O5S/c1-4-38-13-6-11-33(29(35)22-16-23(30)18-24(31)17-22)20-28(34)32(19-25-7-5-14-39-25)12-10-21-8-9-26(36-2)27(15-21)37-3/h5,7-9,14-18H,4,6,10-13,19-20H2,1-3H3
InChIKeyOVPZQBQEOOTETC-UHFFFAOYSA-N
XLogP6.21
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 5223252
2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3960457
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3339441
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 4300796
2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3966116
3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3654381
2-[(3-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5225446
3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 4535647
2-[butyl(dimethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5225443
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 42665209
2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224406
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3974835

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide?
The IUPAC name of 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide (CID 3944832) is 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide?
The InChIKey is OVPZQBQEOOTETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O5S/c1-4-38-13-6-11-33(29(35)22-16-23(30)18-24(31)17-22)20-28(34)32(19-25-7-5-14-39-25)12-10-21-8-9-26(36-2)27(15-21)37-3/h5,7-9,14-18H,4,6,10-13,19-20H2,1-3H3.
What are the key properties of 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide?
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide has a molecular weight of 593.57 g/mol, XLogP of 6.21, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 3944832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).