4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid

C22H25NO4 — CID 119182305

IUPAC4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIInChI=1S/C22H25NO4/c24-21(13-10-17-8-11-19(12-9-17)22(25)26)23(16-20-7-4-14-27-20)15-18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,20H,4,7,10,13-16H2,(H,25,26)
InChIKeyYEIHJZZRZKMGMB-UHFFFAOYSA-N
MW367.44 g/mol
LogP3.53
Rot. Bonds8

About 4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid

4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid (PubChem CID 119182305) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is 4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid
PubChem CID119182305
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIInChI=1S/C22H25NO4/c24-21(13-10-17-8-11-19(12-9-17)22(25)26)23(16-20-7-4-14-27-20)15-18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,20H,4,7,10,13-16H2,(H,25,26)
InChIKeyYEIHJZZRZKMGMB-UHFFFAOYSA-N
XLogP3.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
3-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide;hydrochloride
CID 119302483
4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686880
4-amino-N-benzyl-N-(oxolan-2-ylmethyl)pentanamide
CID 120561181
2-(4-aminophenyl)-N-benzyl-N-(oxolan-2-ylmethyl)acetamide
CID 119747350
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 45217413
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 55968507
3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 78810035
N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylpropanamide
CID 7416323
N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylpropanamide
CID 7416321
4-[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 129467722
N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 42393532

Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid (CID 119182305) is 4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid is O=C(O)c1ccc(CCC(=O)N(Cc2ccccc2)CC2CCCO2)cc1.
What is the InChIKey of 4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is YEIHJZZRZKMGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-21(13-10-17-8-11-19(12-9-17)22(25)26)23(16-20-7-4-14-27-20)15-18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,20H,4,7,10,13-16H2,(H,25,26).
What are the key properties of 4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid?
4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 367.44 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119182305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).