ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate

C27H31NO4 — CID 134868833

IUPACethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate
SMILESCCOC(=O)C(C)N(Cc1ccccc1)C(c1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H31NO4/c1-5-32-27(29)20(2)28(19-21-12-8-6-9-13-21)26(22-14-10-7-11-15-22)23-16-17-24(30-3)25(18-23)31-4/h6-18,20,26H,5,19H2,1-4H3
InChIKeyLHEYKYZSVYGLAD-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.25
Rot. Bonds10

About ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate

ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate (PubChem CID 134868833) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate
PubChem CID134868833
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Nameethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate
SMILESCCOC(=O)C(C)N(Cc1ccccc1)C(c1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H31NO4/c1-5-32-27(29)20(2)28(19-21-12-8-6-9-13-21)26(22-14-10-7-11-15-22)23-16-17-24(30-3)25(18-23)31-4/h6-18,20,26H,5,19H2,1-4H3
InChIKeyLHEYKYZSVYGLAD-UHFFFAOYSA-N
XLogP5.25
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate
CID 134869017
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 10950163
2-aminoethyl-[(3-methoxy-4-phenylmethoxyphenyl)-phenylmethyl]carbamic acid
CID 69394219
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl (2R,3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanoate
CID 99864693
ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate
CID 141179508
ethyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61023762
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate?
The IUPAC name of ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate (CID 134868833) is ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate?
The canonical SMILES for ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate is CCOC(=O)C(C)N(Cc1ccccc1)C(c1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate?
The InChIKey is LHEYKYZSVYGLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-5-32-27(29)20(2)28(19-21-12-8-6-9-13-21)26(22-14-10-7-11-15-22)23-16-17-24(30-3)25(18-23)31-4/h6-18,20,26H,5,19H2,1-4H3.
What are the key properties of ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate?
ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate has a molecular weight of 433.55 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate is sourced from PubChem (CID 134868833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).