N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide

C29H32N4O2 — CID 22422389

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
SMILESCCN(CCCNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12)c1cccc(C)c1
InChIInChI=1S/C29H32N4O2/c1-4-33(22-12-9-11-21(2)19-22)18-10-17-30-29(34)25-20-31-28(24-14-6-5-13-23(24)25)32-26-15-7-8-16-27(26)35-3/h5-9,11-16,19-20H,4,10,17-18H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyFLYFQYLIJCNXAH-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.94
Rot. Bonds10

About N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide

N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide (PubChem CID 22422389) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
PubChem CID22422389
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
SMILESCCN(CCCNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12)c1cccc(C)c1
InChIInChI=1S/C29H32N4O2/c1-4-33(22-12-9-11-21(2)19-22)18-10-17-30-29(34)25-20-31-28(24-14-6-5-13-23(24)25)32-26-15-7-8-16-27(26)35-3/h5-9,11-16,19-20H,4,10,17-18H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyFLYFQYLIJCNXAH-UHFFFAOYSA-N
XLogP5.94
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.94
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-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 122174479
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 6621179
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 15991965
2-(2-ethylanilino)-N-[3-(N-ethyl-3-methylanilino)propyl]quinoline-4-carboxamide
CID 20854476
N-[2-(N-ethyl-3-methylanilino)ethyl]-3,4,5-trimethoxybenzamide
CID 8909756
N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4670306
N-[2-(N-ethyl-3-methylanilino)ethyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3730125
N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
CID 20854615
N-[3-(dimethylamino)propyl]-1-hydrazinylisoquinoline-4-carboxamide
CID 106773595
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
2-(2-methoxyanilino)-N-propylpyridine-3-carboxamide
CID 32736796
6-benzyl-N-[3-(N-ethyl-3-methylanilino)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3393283

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide (CID 22422389) is N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide is CCN(CCCNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The InChIKey is FLYFQYLIJCNXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-4-33(22-12-9-11-21(2)19-22)18-10-17-30-29(34)25-20-31-28(24-14-6-5-13-23(24)25)32-26-15-7-8-16-27(26)35-3/h5-9,11-16,19-20H,4,10,17-18H2,1-3H3,(H,30,34)(H,31,32).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide is sourced from PubChem (CID 22422389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).