methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate

C22H25NO4 — CID 126432728

IUPACmethyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate
SMILESCCN(C[C@@H]1CCCO1)C(=O)c1ccc(-c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C22H25NO4/c1-3-23(15-20-8-5-13-27-20)21(24)17-11-9-16(10-12-17)18-6-4-7-19(14-18)22(25)26-2/h4,6-7,9-12,14,20H,3,5,8,13,15H2,1-2H3/t20-/m0/s1
InChIKeyUFVUAVCQYMCJCZ-FQEVSTJZSA-N
MW367.45 g/mol
LogP3.78
Rot. Bonds6

About methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate

methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate (PubChem CID 126432728) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate
PubChem CID126432728
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate
SMILESCCN(C[C@@H]1CCCO1)C(=O)c1ccc(-c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C22H25NO4/c1-3-23(15-20-8-5-13-27-20)21(24)17-11-9-16(10-12-17)18-6-4-7-19(14-18)22(25)26-2/h4,6-7,9-12,14,20H,3,5,8,13,15H2,1-2H3/t20-/m0/s1
InChIKeyUFVUAVCQYMCJCZ-FQEVSTJZSA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate with MolForge

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Related Compounds

N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-2-ylmethyl)benzamide
CID 46985309
3-(3-aminoisoquinolin-6-yl)-N-ethyl-N-(oxolan-2-ylmethyl)benzamide
CID 122565335
N-ethyl-4-(4-methoxy-2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 126443399
ethyl N-[3-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]carbamate
CID 94489762
(2R)-N-[3-[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 94489977
N-ethyl-3-hydroxy-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 79600203
N-ethyl-3-[3-(methylamino)pyrazin-2-yl]-N-[[(2R)-oxan-2-yl]methyl]benzamide
CID 125442918
N-ethyl-N-(oxolan-2-ylmethyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 47829854
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259
methyl 3-[2-(oxolan-2-yl)ethylcarbamoyl]benzoate
CID 51086480
4-methoxy-N,N-bis[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94815353
3-(3-aminoprop-1-ynyl)-N-ethyl-N-(oxolan-2-ylmethyl)benzamide
CID 61438969

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate (CID 126432728) is methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate is CCN(C[C@@H]1CCCO1)C(=O)c1ccc(-c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate?
The InChIKey is UFVUAVCQYMCJCZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-23(15-20-8-5-13-27-20)21(24)17-11-9-16(10-12-17)18-6-4-7-19(14-18)22(25)26-2/h4,6-7,9-12,14,20H,3,5,8,13,15H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate?
methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]benzoate is sourced from PubChem (CID 126432728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).