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

C26H29NO4 — CID 134869017

IUPACethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(c1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H29NO4/c1-4-31-25(28)19-27(18-20-11-7-5-8-12-20)26(21-13-9-6-10-14-21)22-15-16-23(29-2)24(17-22)30-3/h5-17,26H,4,18-19H2,1-3H3
InChIKeyMVRLAPRYWXURKS-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.86
Rot. Bonds10

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

ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate (PubChem CID 134869017) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate
PubChem CID134869017
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Nameethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(c1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H29NO4/c1-4-31-25(28)19-27(18-20-11-7-5-8-12-20)26(21-13-9-6-10-14-21)22-15-16-23(29-2)24(17-22)30-3/h5-17,26H,4,18-19H2,1-3H3
InChIKeyMVRLAPRYWXURKS-UHFFFAOYSA-N
XLogP4.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate
CID 134868833
2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
CID 115536693
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
ethyl 2-[benzyl(1-methoxypropan-2-yl)amino]acetate
CID 79006267
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 3-anilino-3-(3,4-dimethoxyphenyl)propanoate
CID 10782581
2-aminoethyl-[(3-methoxy-4-phenylmethoxyphenyl)-phenylmethyl]carbamic acid
CID 69394219
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 10950163
ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate
CID 102383382
ethyl 2-[(4-ethylphenyl)methyl-propan-2-ylamino]acetate
CID 62028710
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate (CID 134869017) is ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(c1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate?
The InChIKey is MVRLAPRYWXURKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-4-31-25(28)19-27(18-20-11-7-5-8-12-20)26(21-13-9-6-10-14-21)22-15-16-23(29-2)24(17-22)30-3/h5-17,26H,4,18-19H2,1-3H3.
What are the key properties of ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate?
ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate has a molecular weight of 419.52 g/mol, XLogP of 4.86, 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]acetate is sourced from PubChem (CID 134869017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).