ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate

C24H34N4O2 — CID 142408110

IUPACethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
SMILESCCOC(=O)CC(c1cc(C)c2c(c1)CNCC2)c1ccc(N(N)CC)c(N)c1C
InChIInChI=1S/C24H34N4O2/c1-5-28(26)22-8-7-20(16(4)24(22)25)21(13-23(29)30-6-2)17-11-15(3)19-9-10-27-14-18(19)12-17/h7-8,11-12,21,27H,5-6,9-10,13-14,25-26H2,1-4H3
InChIKeyFGRZANNYRXGZRW-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.32
Rot. Bonds7

About ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate

ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (PubChem CID 142408110) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
PubChem CID142408110
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Nameethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
SMILESCCOC(=O)CC(c1cc(C)c2c(c1)CNCC2)c1ccc(N(N)CC)c(N)c1C
InChIInChI=1S/C24H34N4O2/c1-5-28(26)22-8-7-20(16(4)24(22)25)21(13-23(29)30-6-2)17-11-15(3)19-9-10-27-14-18(19)12-17/h7-8,11-12,21,27H,5-6,9-10,13-14,25-26H2,1-4H3
InChIKeyFGRZANNYRXGZRW-UHFFFAOYSA-N
XLogP3.32
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The IUPAC name of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (CID 142408110) is ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is CCOC(=O)CC(c1cc(C)c2c(c1)CNCC2)c1ccc(N(N)CC)c(N)c1C.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The InChIKey is FGRZANNYRXGZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-5-28(26)22-8-7-20(16(4)24(22)25)21(13-23(29)30-6-2)17-11-15(3)19-9-10-27-14-18(19)12-17/h7-8,11-12,21,27H,5-6,9-10,13-14,25-26H2,1-4H3.
What are the key properties of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate has a molecular weight of 410.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is sourced from PubChem (CID 142408110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).