ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate

C27H31NO4 — CID 3541865

IUPACethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)Cc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C27H31NO4/c1-3-31-27(29)16-17-28(19-22-10-6-4-7-11-22)20-24-14-15-25(26(18-24)30-2)32-21-23-12-8-5-9-13-23/h4-15,18H,3,16-17,19-21H2,1-2H3
InChIKeyCOJDTHWKDZCTME-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.23
Rot. Bonds12

About ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate

ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate (PubChem CID 3541865) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate
PubChem CID3541865
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Nameethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)Cc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C27H31NO4/c1-3-31-27(29)16-17-28(19-22-10-6-4-7-11-22)20-24-14-15-25(26(18-24)30-2)32-21-23-12-8-5-9-13-23/h4-15,18H,3,16-17,19-21H2,1-2H3
InChIKeyCOJDTHWKDZCTME-UHFFFAOYSA-N
XLogP5.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 8694017
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-phenylmethoxybenzamide
CID 8933781
[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290865
2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetamide;hydrochloride
CID 66591267
2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid
CID 142696090
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate (CID 3541865) is ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)Cc1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate?
The InChIKey is COJDTHWKDZCTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-3-31-27(29)16-17-28(19-22-10-6-4-7-11-22)20-24-14-15-25(26(18-24)30-2)32-21-23-12-8-5-9-13-23/h4-15,18H,3,16-17,19-21H2,1-2H3.
What are the key properties of ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate?
ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate has a molecular weight of 433.55 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate is sourced from PubChem (CID 3541865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).