[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate

C22H25NO4 — CID 7670116

IUPAC[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate
SMILESCC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H25NO4/c1-15(2)12-17-4-8-19(9-5-17)16(3)23-21(25)14-27-22(26)20-10-6-18(13-24)7-11-20/h4-11,13,15-16H,12,14H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyQSWVPMRMQNHOHP-MRXNPFEDSA-N
MW367.45 g/mol
LogP3.73
Rot. Bonds8

About [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 7670116) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate
PubChem CID7670116
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate
SMILESCC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H25NO4/c1-15(2)12-17-4-8-19(9-5-17)16(3)23-21(25)14-27-22(26)20-10-6-18(13-24)7-11-20/h4-11,13,15-16H,12,14H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyQSWVPMRMQNHOHP-MRXNPFEDSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749840
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749841
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7758120
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-formylbenzoate
CID 8867330
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019783
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677460
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7906535
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7866022

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate (CID 7670116) is [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate is CC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(C=O)cc2)cc1.
What is the InChIKey of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is QSWVPMRMQNHOHP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15(2)12-17-4-8-19(9-5-17)16(3)23-21(25)14-27-22(26)20-10-6-18(13-24)7-11-20/h4-11,13,15-16H,12,14H2,1-3H3,(H,23,25)/t16-/m1/s1.
What are the key properties of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate?
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 367.45 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 7670116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).