butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate

C26H29N3O3 — CID 108804900

IUPACbutyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(CC)C3)cc1
InChIInChI=1S/C26H29N3O3/c1-3-5-16-32-26(31)18-10-12-19(13-11-18)27-25(30)24-20-8-6-7-9-22(20)28-23-14-15-29(4-2)17-21(23)24/h6-13H,3-5,14-17H2,1-2H3,(H,27,30)
InChIKeyBCCBNSSZOJSUKI-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.82
Rot. Bonds7

About butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate

butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate (PubChem CID 108804900) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate
PubChem CID108804900
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namebutyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(CC)C3)cc1
InChIInChI=1S/C26H29N3O3/c1-3-5-16-32-26(31)18-10-12-19(13-11-18)27-25(30)24-20-8-6-7-9-22(20)28-23-14-15-29(4-2)17-21(23)24/h6-13H,3-5,14-17H2,1-2H3,(H,27,30)
InChIKeyBCCBNSSZOJSUKI-UHFFFAOYSA-N
XLogP4.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate with MolForge

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Related Compounds

2-ethyl-N-(4-hexoxyphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792819
N-(3,4-dimethoxyphenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804845
methyl 3-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-2-hydroxybenzoate
CID 108745839
2-ethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108733226
2-ethyl-N-(4-morpholin-4-ylsulfonylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804857
N-(2,6-difluorophenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792780
2-ethyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804890
N-(2-cyanophenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792712
N-(4,5-dimethoxy-2-methylphenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 26209459
phenacyl 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999629
2-ethyl-N-(2-methoxy-5-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804826
[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887927

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate (CID 108804900) is butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(CC)C3)cc1.
What is the InChIKey of butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate?
The InChIKey is BCCBNSSZOJSUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-5-16-32-26(31)18-10-12-19(13-11-18)27-25(30)24-20-8-6-7-9-22(20)28-23-14-15-29(4-2)17-21(23)24/h6-13H,3-5,14-17H2,1-2H3,(H,27,30).
What are the key properties of butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate?
butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate has a molecular weight of 431.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate is sourced from PubChem (CID 108804900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).