1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane

C23H31N3O2 — CID 164902212

IUPAC1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane
SMILESCC.CCN(C)c1cccc2c(NCc3ccc(OC)cc3OC)nccc12
InChIInChI=1S/C21H25N3O2.C2H6/c1-5-24(2)19-8-6-7-18-17(19)11-12-22-21(18)23-14-15-9-10-16(25-3)13-20(15)26-4;1-2/h6-13H,5,14H2,1-4H3,(H,22,23);1-2H3
InChIKeyIGQKWLQRKJLINX-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.35
Rot. Bonds7

About 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane

1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane (PubChem CID 164902212) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane.

Molecular Properties

Compound Name1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane
PubChem CID164902212
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane
SMILESCC.CCN(C)c1cccc2c(NCc3ccc(OC)cc3OC)nccc12
InChIInChI=1S/C21H25N3O2.C2H6/c1-5-24(2)19-8-6-7-18-17(19)11-12-22-21(18)23-14-15-9-10-16(25-3)13-20(15)26-4;1-2/h6-13H,5,14H2,1-4H3,(H,22,23);1-2H3
InChIKeyIGQKWLQRKJLINX-UHFFFAOYSA-N
XLogP5.35
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane with MolForge

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Related Compounds

7-N-[4-(diethylamino)butyl]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridine-2,7-diamine
CID 5330131
N6-[(2,4,6-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
CID 479414
5-Methoxy-2-{[(4-methylpyridin-2-yl)amino]methyl}phenol
CID 683107
N6-[(2,4-dimethoxyphenyl)methyl]-N6-methyl-quinazoline-2,4,6-triamine
CID 462129
1-Isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea
CID 10425327
1-Isoquinolinamine, N-(4-methoxyphenyl)-N-methyl-
CID 11300052
8-methoxy-N-(2-methyl-2-phenylpropyl)isoquinolin-1-amine
CID 16050952
1-[(4R)-2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
CID 25265057
1-[(4R)-2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 45380748
N6-[(2,4-dimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462121
N6-[(2,4,6-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462124
1-[(2,4-Dimethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 791288

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane?
The IUPAC name of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane (CID 164902212) is 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane.
What is the SMILES notation for 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane?
The canonical SMILES for 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane is CC.CCN(C)c1cccc2c(NCc3ccc(OC)cc3OC)nccc12.
What is the InChIKey of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane?
The InChIKey is IGQKWLQRKJLINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.C2H6/c1-5-24(2)19-8-6-7-18-17(19)11-12-22-21(18)23-14-15-9-10-16(25-3)13-20(15)26-4;1-2/h6-13H,5,14H2,1-4H3,(H,22,23);1-2H3.
What are the key properties of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane?
1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane has a molecular weight of 381.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane is sourced from PubChem (CID 164902212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).