methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate

C27H30N2O4 — CID 68872140

IUPACmethyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate
SMILESCCN(CCc1ccccn1)C(=O)CCc1ccc(OCc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C27H30N2O4/c1-3-29(19-17-23-9-6-7-18-28-23)26(30)16-13-21-11-14-24(15-12-21)33-20-22-8-4-5-10-25(22)27(31)32-2/h4-12,14-15,18H,3,13,16-17,19-20H2,1-2H3
InChIKeyNXRIXBJDTIUECM-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.47
Rot. Bonds11

About methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate

methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate (PubChem CID 68872140) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate
PubChem CID68872140
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namemethyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate
SMILESCCN(CCc1ccccn1)C(=O)CCc1ccc(OCc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C27H30N2O4/c1-3-29(19-17-23-9-6-7-18-28-23)26(30)16-13-21-11-14-24(15-12-21)33-20-22-8-4-5-10-25(22)27(31)32-2/h4-12,14-15,18H,3,13,16-17,19-20H2,1-2H3
InChIKeyNXRIXBJDTIUECM-UHFFFAOYSA-N
XLogP4.47
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[ethyl(3-pyridin-2-ylpropanoyl)amino]propanoate
CID 78981122
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate
CID 68869830
N-[(4-ethoxyphenyl)methyl]-4-ethyl-N-(2-pyridin-2-ylethyl)benzamide
CID 1057393
methyl 2-[butyl(pyridin-2-ylmethyl)carbamoyl]benzoate
CID 42778769
N,N-diethyl-2-(phenoxymethyl)benzamide
CID 78777252
methyl 2-[3-(4-ethoxyphenyl)propanoylamino]benzoate
CID 19225981
methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
4-ethoxy-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 56809954
2-(phenoxymethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 24512524
methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 60925943
N-(3-bromopropyl)-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 113469211

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate (CID 68872140) is methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate is CCN(CCc1ccccn1)C(=O)CCc1ccc(OCc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate?
The InChIKey is NXRIXBJDTIUECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-3-29(19-17-23-9-6-7-18-28-23)26(30)16-13-21-11-14-24(15-12-21)33-20-22-8-4-5-10-25(22)27(31)32-2/h4-12,14-15,18H,3,13,16-17,19-20H2,1-2H3.
What are the key properties of methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate?
methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate has a molecular weight of 446.55 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 68872140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).