ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate

C27H29NO5 — CID 175072041

IUPACethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@H](C)C(=O)NC(c2ccccc2OC)c2ccccc2OC)cc1
InChIInChI=1S/C27H29NO5/c1-5-33-27(30)20-16-14-19(15-17-20)18(2)26(29)28-25(21-10-6-8-12-23(21)31-3)22-11-7-9-13-24(22)32-4/h6-18,25H,5H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKeyTVPANTQCCFJFLV-GOSISDBHSA-N
MW447.53 g/mol
LogP4.89
Rot. Bonds9

About ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate

ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate (PubChem CID 175072041) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate
PubChem CID175072041
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Nameethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@H](C)C(=O)NC(c2ccccc2OC)c2ccccc2OC)cc1
InChIInChI=1S/C27H29NO5/c1-5-33-27(30)20-16-14-19(15-17-20)18(2)26(29)28-25(21-10-6-8-12-23(21)31-3)22-11-7-9-13-24(22)32-4/h6-18,25H,5H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKeyTVPANTQCCFJFLV-GOSISDBHSA-N
XLogP4.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[bis(2-methoxyphenyl)methyl]-2-(4-methoxyphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate?
The IUPAC name of ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate (CID 175072041) is ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate is CCOC(=O)c1ccc([C@@H](C)C(=O)NC(c2ccccc2OC)c2ccccc2OC)cc1.
What is the InChIKey of ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate?
The InChIKey is TVPANTQCCFJFLV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29NO5/c1-5-33-27(30)20-16-14-19(15-17-20)18(2)26(29)28-25(21-10-6-8-12-23(21)31-3)22-11-7-9-13-24(22)32-4/h6-18,25H,5H2,1-4H3,(H,28,29)/t18-/m1/s1.
What are the key properties of ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate?
ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate has a molecular weight of 447.53 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate is sourced from PubChem (CID 175072041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).