ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate

C22H31N3O2 — CID 142376286

IUPACethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(C)c1)c1ccc(N(N)CC)c(N)c1C
InChIInChI=1S/C22H31N3O2/c1-6-25(24)20-11-10-18(16(5)22(20)23)19(13-21(26)27-7-2)17-9-8-14(3)15(4)12-17/h8-12,19H,6-7,13,23-24H2,1-5H3
InChIKeyZQBWZIQFLNLLAR-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.98
Rot. Bonds7

About ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate

ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate (PubChem CID 142376286) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
PubChem CID142376286
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Nameethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(C)c1)c1ccc(N(N)CC)c(N)c1C
InChIInChI=1S/C22H31N3O2/c1-6-25(24)20-11-10-18(16(5)22(20)23)19(13-21(26)27-7-2)17-9-8-14(3)15(4)12-17/h8-12,19H,6-7,13,23-24H2,1-5H3
InChIKeyZQBWZIQFLNLLAR-UHFFFAOYSA-N
XLogP3.98
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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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 (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 155178960
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
6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate
CID 154680526
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide
CID 166852276
methanamine;methyl 3-[3-amino-4-(diethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142408113
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid
CID 135275650
ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
[7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium
CID 142408172
ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate
CID 57237748
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 142408235
ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
CID 163639673

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate?
The IUPAC name of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate (CID 142376286) is ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate is CCOC(=O)CC(c1ccc(C)c(C)c1)c1ccc(N(N)CC)c(N)c1C.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate?
The InChIKey is ZQBWZIQFLNLLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-6-25(24)20-11-10-18(16(5)22(20)23)19(13-21(26)27-7-2)17-9-8-14(3)15(4)12-17/h8-12,19H,6-7,13,23-24H2,1-5H3.
What are the key properties of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate?
ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate has a molecular weight of 369.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate is sourced from PubChem (CID 142376286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).