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

C29H42N2O5S — CID 4520493

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide
SMILESCCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)C1CCCC1
InChIInChI=1S/C29H42N2O5S/c1-5-36-18-8-16-31(29(33)24-9-6-7-10-24)21-28(32)30(20-25-13-11-22(2)37-25)17-15-23-12-14-26(34-3)27(19-23)35-4/h11-14,19,24H,5-10,15-18,20-21H2,1-4H3
InChIKeyUFLPDAMVLOBPOU-UHFFFAOYSA-N
MW530.73 g/mol
LogP5.09
Rot. Bonds15

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

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide (PubChem CID 4520493) has the molecular formula C29H42N2O5S and a molecular weight of 530.73 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide
PubChem CID4520493
Molecular FormulaC29H42N2O5S
Molecular Weight530.73 g/mol
Exact Mass530.28
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide
SMILESCCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)C1CCCC1
InChIInChI=1S/C29H42N2O5S/c1-5-36-18-8-16-31(29(33)24-9-6-7-10-24)21-28(32)30(20-25-13-11-22(2)37-25)17-15-23-12-14-26(34-3)27(19-23)35-4/h11-14,19,24H,5-10,15-18,20-21H2,1-4H3
InChIKeyUFLPDAMVLOBPOU-UHFFFAOYSA-N
XLogP5.09
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 55.09
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-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 42777615
2-[cyclohexylcarbamoyl(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3393663
2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3455640
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide
CID 5216760
3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide
CID 3263667
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3404757
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4277313
2-[acetyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3358509
2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4253980
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 3421559
N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 5112185
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 4308639

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-(3-ethoxypropyl)cyclopentanecarboxamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide (CID 4520493) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)C1CCCC1.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide?
The InChIKey is UFLPDAMVLOBPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5S/c1-5-36-18-8-16-31(29(33)24-9-6-7-10-24)21-28(32)30(20-25-13-11-22(2)37-25)17-15-23-12-14-26(34-3)27(19-23)35-4/h11-14,19,24H,5-10,15-18,20-21H2,1-4H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide has a molecular weight of 530.73 g/mol, XLogP of 5.09, 15 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-(3-ethoxypropyl)cyclopentanecarboxamide is sourced from PubChem (CID 4520493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).