methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate

C40H40N2O5 — CID 66912637

IUPACmethyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1cccc(Oc2ccccc2)c1)C(=O)c1ccc(OCCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C40H40N2O5/c1-45-39(43)24-25-42(31-34-16-11-19-38(28-34)47-37-17-9-4-10-18-37)40(44)35-20-22-36(23-21-35)46-27-26-41(29-32-12-5-2-6-13-32)30-33-14-7-3-8-15-33/h2-23,28H,24-27,29-31H2,1H3
InChIKeyUHFWPEQXZWFBKR-UHFFFAOYSA-N
MW628.77 g/mol
LogP7.77
Rot. Bonds16

About methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate

methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate (PubChem CID 66912637) has the molecular formula C40H40N2O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate
PubChem CID66912637
Molecular FormulaC40H40N2O5
Molecular Weight628.77 g/mol
Exact Mass628.29
IUPAC Namemethyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1cccc(Oc2ccccc2)c1)C(=O)c1ccc(OCCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C40H40N2O5/c1-45-39(43)24-25-42(31-34-16-11-19-38(28-34)47-37-17-9-4-10-18-37)40(44)35-20-22-36(23-21-35)46-27-26-41(29-32-12-5-2-6-13-32)30-33-14-7-3-8-15-33/h2-23,28H,24-27,29-31H2,1H3
InChIKeyUHFWPEQXZWFBKR-UHFFFAOYSA-N
XLogP7.77
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate with MolForge

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Related Compounds

N-[[3-(4-methylphenoxy)phenyl]methyl]-N-(2-phenoxyethyl)benzamide
CID 54481452
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912851
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
methyl 3-[benzyl-[4-[(4-ethoxyphenyl)sulfamoyl]benzoyl]amino]propanoate
CID 55513753
3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid
CID 66912882
3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 66913001
methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55512838
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912964
2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
CID 66912967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate (CID 66912637) is methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate is COC(=O)CCN(Cc1cccc(Oc2ccccc2)c1)C(=O)c1ccc(OCCN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate?
The InChIKey is UHFWPEQXZWFBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O5/c1-45-39(43)24-25-42(31-34-16-11-19-38(28-34)47-37-17-9-4-10-18-37)40(44)35-20-22-36(23-21-35)46-27-26-41(29-32-12-5-2-6-13-32)30-33-14-7-3-8-15-33/h2-23,28H,24-27,29-31H2,1H3.
What are the key properties of methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate?
methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate has a molecular weight of 628.77 g/mol, XLogP of 7.77, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate is sourced from PubChem (CID 66912637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).