methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate

C25H38N4O2 — CID 142408113

IUPACmethanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
SMILESCCN(CC)c1ccc(C(CC(=O)OC)c2ccc3c(c2)CNCC3)c(C)c1N.CN
InChIInChI=1S/C24H33N3O2.CH5N/c1-5-27(6-2)22-10-9-20(16(3)24(22)25)21(14-23(28)29-4)18-8-7-17-11-12-26-15-19(17)13-18;1-2/h7-10,13,21,26H,5-6,11-12,14-15,25H2,1-4H3;2H2,1H3
InChIKeyOUEGPFYILFGBAH-UHFFFAOYSA-N
MW426.61 g/mol
LogP3.34
Rot. Bonds7

About methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate

methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (PubChem CID 142408113) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.

Molecular Properties

Compound Namemethanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
PubChem CID142408113
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Namemethanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
SMILESCCN(CC)c1ccc(C(CC(=O)OC)c2ccc3c(c2)CNCC3)c(C)c1N.CN
InChIInChI=1S/C24H33N3O2.CH5N/c1-5-27(6-2)22-10-9-20(16(3)24(22)25)21(14-23(28)29-4)18-8-7-17-11-12-26-15-19(17)13-18;1-2/h7-10,13,21,26H,5-6,11-12,14-15,25H2,1-4H3;2H2,1H3
InChIKeyOUEGPFYILFGBAH-UHFFFAOYSA-N
XLogP3.34
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate with MolForge

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Related Compounds

ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142408110
ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
CID 142376286
methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 135263918
3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 157462033
ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 155178960
3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane
CID 142408226
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid
CID 163674580
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid
CID 161310999
ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate
CID 142408115
3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride
CID 174059890
ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate
CID 63900518

Frequently Asked Questions

What is the IUPAC name of methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The IUPAC name of methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (CID 142408113) is methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.
What is the SMILES notation for methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The canonical SMILES for methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is CCN(CC)c1ccc(C(CC(=O)OC)c2ccc3c(c2)CNCC3)c(C)c1N.CN.
What is the InChIKey of methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The InChIKey is OUEGPFYILFGBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.CH5N/c1-5-27(6-2)22-10-9-20(16(3)24(22)25)21(14-23(28)29-4)18-8-7-17-11-12-26-15-19(17)13-18;1-2/h7-10,13,21,26H,5-6,11-12,14-15,25H2,1-4H3;2H2,1H3.
What are the key properties of methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate has a molecular weight of 426.61 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is sourced from PubChem (CID 142408113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).