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

C30H37N3O7S — CID 3421559

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
SMILESCCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H37N3O7S/c1-5-40-17-7-15-32(30(35)24-8-6-9-25(19-24)33(36)37)21-29(34)31(20-26-12-10-22(2)41-26)16-14-23-11-13-27(38-3)28(18-23)39-4/h6,8-13,18-19H,5,7,14-17,20-21H2,1-4H3
InChIKeyNZQUQZPCSZSWFO-UHFFFAOYSA-N
MW583.71 g/mol
LogP5.12
Rot. Bonds16

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

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide (PubChem CID 3421559) has the molecular formula C30H37N3O7S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
PubChem CID3421559
Molecular FormulaC30H37N3O7S
Molecular Weight583.71 g/mol
Exact Mass583.24
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
SMILESCCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H37N3O7S/c1-5-40-17-7-15-32(30(35)24-8-6-9-25(19-24)33(36)37)21-29(34)31(20-26-12-10-22(2)41-26)16-14-23-11-13-27(38-3)28(18-23)39-4/h6,8-13,18-19H,5,7,14-17,20-21H2,1-4H3
InChIKeyNZQUQZPCSZSWFO-UHFFFAOYSA-N
XLogP5.12
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-3-nitrobenzamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide (CID 3421559) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide?
The InChIKey is NZQUQZPCSZSWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7S/c1-5-40-17-7-15-32(30(35)24-8-6-9-25(19-24)33(36)37)21-29(34)31(20-26-12-10-22(2)41-26)16-14-23-11-13-27(38-3)28(18-23)39-4/h6,8-13,18-19H,5,7,14-17,20-21H2,1-4H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide has a molecular weight of 583.71 g/mol, XLogP of 5.12, 16 rotatable bonds, 0 hydrogen bond donors, and 8 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)-3-nitrobenzamide is sourced from PubChem (CID 3421559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).