N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide

C22H25N3O3 — CID 122174479

IUPACN-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide
SMILESCCOCCCNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12
InChIInChI=1S/C22H25N3O3/c1-3-28-14-8-13-23-22(26)18-15-24-21(17-10-5-4-9-16(17)18)25-19-11-6-7-12-20(19)27-2/h4-7,9-12,15H,3,8,13-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeySVEYJCBFIYLXNI-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.14
Rot. Bonds9

About N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide

N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide (PubChem CID 122174479) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide
PubChem CID122174479
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide
SMILESCCOCCCNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12
InChIInChI=1S/C22H25N3O3/c1-3-28-14-8-13-23-22(26)18-15-24-21(17-10-5-4-9-16(17)18)25-19-11-6-7-12-20(19)27-2/h4-7,9-12,15H,3,8,13-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeySVEYJCBFIYLXNI-UHFFFAOYSA-N
XLogP4.14
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 6621179
N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 22422389
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 15991965
1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide
CID 106770431
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
2-(2-methoxyanilino)-N-propylpyridine-3-carboxamide
CID 32736796
1-(ethylamino)-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770082
1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
CID 106769712
N-(3-ethoxypropyl)-2-methoxyaniline
CID 65176309
N-[3-(dimethylamino)propyl]-1-hydrazinylisoquinoline-4-carboxamide
CID 106773595
1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
CID 106771455
(3,5-dimethylpiperidin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
CID 15994681

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide (CID 122174479) is N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide is CCOCCCNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12.
What is the InChIKey of N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The InChIKey is SVEYJCBFIYLXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-28-14-8-13-23-22(26)18-15-24-21(17-10-5-4-9-16(17)18)25-19-11-6-7-12-20(19)27-2/h4-7,9-12,15H,3,8,13-14H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide is sourced from PubChem (CID 122174479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).