ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate

C25H27NO3 — CID 139837900

IUPACethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate
SMILESCCOC(=O)c1cccc(C(N[C@H](C)c2ccccc2)c2ccc(OC)cc2)c1
InChIInChI=1S/C25H27NO3/c1-4-29-25(27)22-12-8-11-21(17-22)24(20-13-15-23(28-3)16-14-20)26-18(2)19-9-6-5-7-10-19/h5-18,24,26H,4H2,1-3H3/t18-,24?/m1/s1
InChIKeyXXSBXFJGEAAPNU-QFADGXAASA-N
MW389.50 g/mol
LogP5.31
Rot. Bonds8

About ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate

ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate (PubChem CID 139837900) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate
PubChem CID139837900
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Nameethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate
SMILESCCOC(=O)c1cccc(C(N[C@H](C)c2ccccc2)c2ccc(OC)cc2)c1
InChIInChI=1S/C25H27NO3/c1-4-29-25(27)22-12-8-11-21(17-22)24(20-13-15-23(28-3)16-14-20)26-18(2)19-9-6-5-7-10-19/h5-18,24,26H,4H2,1-3H3/t18-,24?/m1/s1
InChIKeyXXSBXFJGEAAPNU-QFADGXAASA-N
XLogP5.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863
ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
CID 101466485
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
methyl 2-hydroxy-2-[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]acetate
CID 139837903
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 46860550
3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860665
2-(4-methoxyphenyl)-2-(1-phenylethylamino)acetic acid
CID 82344765
3-ethoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 1252585
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8509675
N-[(4-methoxyphenyl)-phenylmethyl]-3-(propanoylamino)benzamide
CID 55824777

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate?
The IUPAC name of ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate (CID 139837900) is ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate is CCOC(=O)c1cccc(C(N[C@H](C)c2ccccc2)c2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate?
The InChIKey is XXSBXFJGEAAPNU-QFADGXAASA-N. The full InChI is InChI=1S/C25H27NO3/c1-4-29-25(27)22-12-8-11-21(17-22)24(20-13-15-23(28-3)16-14-20)26-18(2)19-9-6-5-7-10-19/h5-18,24,26H,4H2,1-3H3/t18-,24?/m1/s1.
What are the key properties of ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate?
ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate has a molecular weight of 389.50 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate is sourced from PubChem (CID 139837900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).