5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide

C32H35N3O6 — CID 3900364

IUPAC5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide
SMILESO=C(NCCOc1ccc2c(c1)CCCC2)c1cc(C(=O)NCCOc2ccc3c(c2)CCCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C32H35N3O6/c36-31(33-13-15-40-29-11-9-22-5-1-3-7-24(22)20-29)26-17-27(19-28(18-26)35(38)39)32(37)34-14-16-41-30-12-10-23-6-2-4-8-25(23)21-30/h9-12,17-21H,1-8,13-16H2,(H,33,36)(H,34,37)
InChIKeyFYQXJELATJOYCC-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.97
Rot. Bonds11

About 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide

5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide (PubChem CID 3900364) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide
PubChem CID3900364
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide
SMILESO=C(NCCOc1ccc2c(c1)CCCC2)c1cc(C(=O)NCCOc2ccc3c(c2)CCCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C32H35N3O6/c36-31(33-13-15-40-29-11-9-22-5-1-3-7-24(22)20-29)26-17-27(19-28(18-26)35(38)39)32(37)34-14-16-41-30-12-10-23-6-2-4-8-25(23)21-30/h9-12,17-21H,1-8,13-16H2,(H,33,36)(H,34,37)
InChIKeyFYQXJELATJOYCC-UHFFFAOYSA-N
XLogP4.97
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-nitrobenzamide
CID 47064701
ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate
CID 9022612
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-methylbenzamide
CID 113101431
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265
3-amino-5-nitro-N-(2-phenoxyethyl)benzamide
CID 143923153
2-methyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzamide
CID 113101544
2,2-dimethyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]propanamide
CID 113101539
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113101460
2-(4-chlorophenyl)-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]acetamide
CID 113101563
2-(4-bromophenyl)-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]acetamide
CID 113101586
methyl N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]carbamate
CID 113101472
N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]butanamide
CID 113101532

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide (CID 3900364) is 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide is O=C(NCCOc1ccc2c(c1)CCCC2)c1cc(C(=O)NCCOc2ccc3c(c2)CCCC3)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is FYQXJELATJOYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c36-31(33-13-15-40-29-11-9-22-5-1-3-7-24(22)20-29)26-17-27(19-28(18-26)35(38)39)32(37)34-14-16-41-30-12-10-23-6-2-4-8-25(23)21-30/h9-12,17-21H,1-8,13-16H2,(H,33,36)(H,34,37).
What are the key properties of 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide?
5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 557.65 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 3900364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).