3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide

About 3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide

3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide (PubChem CID 3263667) has the molecular formula C30H37BrN2O5S and a molecular weight of 617.61 g/mol. Its IUPAC name is 3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name	3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide
PubChem CID	3263667
Molecular Formula	C30H37BrN2O5S
Molecular Weight	617.61 g/mol
Exact Mass	616.16
IUPAC Name	3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide
SMILES	CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)c1cccc(Br)c1
InChI	InChI=1S/C30H37BrN2O5S/c1-5-38-17-7-15-33(30(35)24-8-6-9-25(31)19-24)21-29(34)32(20-26-12-10-22(2)39-26)16-14-23-11-13-27(36-3)28(18-23)37-4/h6,8-13,18-19H,5,7,14-17,20-21H2,1-4H3
InChIKey	UTEJGYWCYGSTNH-UHFFFAOYSA-N
XLogP	5.98
TPSA	68.31 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide?

The IUPAC name of 3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide (CID 3263667) is 3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide.

What is the SMILES notation for 3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide?

The canonical SMILES for 3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide?

The InChIKey is UTEJGYWCYGSTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN2O5S/c1-5-38-17-7-15-33(30(35)24-8-6-9-25(31)19-24)21-29(34)32(20-26-12-10-22(2)39-26)16-14-23-11-13-27(36-3)28(18-23)37-4/h6,8-13,18-19H,5,7,14-17,20-21H2,1-4H3.

What are the key properties of 3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide?

3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide has a molecular weight of 617.61 g/mol, XLogP of 5.98, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 3263667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).