N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide

C25H30N2O4S — CID 44589788

IUPACN-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESCOc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2cccs2)cc1OC
InChIInChI=1S/C25H30N2O4S/c1-29-23-12-11-21(16-24(23)30-2)31-14-7-13-27(18-22-10-6-15-32-22)19-25(28)26-17-20-8-4-3-5-9-20/h3-6,8-12,15-16H,7,13-14,17-19H2,1-2H3,(H,26,28)
InChIKeyOYXDTXSFNWPPOR-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.35
Rot. Bonds13

About N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide

N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 44589788) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide
PubChem CID44589788
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC NameN-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESCOc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2cccs2)cc1OC
InChIInChI=1S/C25H30N2O4S/c1-29-23-12-11-21(16-24(23)30-2)31-14-7-13-27(18-22-10-6-15-32-22)19-25(28)26-17-20-8-4-3-5-9-20/h3-6,8-12,15-16H,7,13-14,17-19H2,1-2H3,(H,26,28)
InChIKeyOYXDTXSFNWPPOR-UHFFFAOYSA-N
XLogP4.35
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide?
The IUPAC name of N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide (CID 44589788) is N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide is COc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2cccs2)cc1OC.
What is the InChIKey of N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide?
The InChIKey is OYXDTXSFNWPPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-29-23-12-11-21(16-24(23)30-2)31-14-7-13-27(18-22-10-6-15-32-22)19-25(28)26-17-20-8-4-3-5-9-20/h3-6,8-12,15-16H,7,13-14,17-19H2,1-2H3,(H,26,28).
What are the key properties of N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide?
N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 454.59 g/mol, XLogP of 4.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(3,4-dimethoxyphenoxy)propyl-(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 44589788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).