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

C26H30N2O2 — CID 170886126

IUPACethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C
InChIInChI=1S/C26H30N2O2/c1-3-30-26(29)25(27)17-23-14-15-24(16-20(23)2)28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-16,25H,3,17-19,27H2,1-2H3
InChIKeyAWIIWZWWOTYWEL-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.63
Rot. Bonds9

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

ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate (PubChem CID 170886126) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate
PubChem CID170886126
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Nameethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C
InChIInChI=1S/C26H30N2O2/c1-3-30-26(29)25(27)17-23-14-15-24(16-20(23)2)28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-16,25H,3,17-19,27H2,1-2H3
InChIKeyAWIIWZWWOTYWEL-UHFFFAOYSA-N
XLogP4.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
CID 170880204
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate
CID 59639980
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170883272
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
N-benzyl-N-ethyl-4-(ethylaminomethyl)-3-methylaniline
CID 62135526
ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 86133997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate (CID 170886126) is ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate is CCOC(=O)C(N)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C.
What is the InChIKey of ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate?
The InChIKey is AWIIWZWWOTYWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-3-30-26(29)25(27)17-23-14-15-24(16-20(23)2)28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-16,25H,3,17-19,27H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate?
ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate has a molecular weight of 402.54 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate is sourced from PubChem (CID 170886126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).