N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide (PubChem CID 4308639) has the molecular formula C30H46N2O5S and a molecular weight of 546.77 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide.

Molecular Properties

Compound Name	N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
PubChem CID	4308639
Molecular Formula	C30H46N2O5S
Molecular Weight	546.77 g/mol
Exact Mass	546.31
IUPAC Name	N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
SMILES	CCCCCCCCC(=O)N(CCOC)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1
InChI	InChI=1S/C30H46N2O5S/c1-6-7-8-9-10-11-12-29(33)32(19-20-35-3)23-30(34)31(22-26-15-13-24(2)38-26)18-17-25-14-16-27(36-4)28(21-25)37-5/h13-16,21H,6-12,17-20,22-23H2,1-5H3
InChIKey	XOTVOFHOGUIVHC-UHFFFAOYSA-N
XLogP	5.87
TPSA	68.31 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	19
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.77
LogP ≤ 5	5.87
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 N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide (CID 4308639) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide.

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

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide is CCCCCCCCC(=O)N(CCOC)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1.

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

The InChIKey is XOTVOFHOGUIVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O5S/c1-6-7-8-9-10-11-12-29(33)32(19-20-35-3)23-30(34)31(22-26-15-13-24(2)38-26)18-17-25-14-16-27(36-4)28(21-25)37-5/h13-16,21H,6-12,17-20,22-23H2,1-5H3.

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

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide has a molecular weight of 546.77 g/mol, XLogP of 5.87, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide is sourced from PubChem (CID 4308639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).