4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid

C29H33N3O4 — CID 44567833

IUPAC4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
SMILESCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C29H33N3O4/c1-31(21-28(33)30-24-13-15-27(16-14-24)36-26-7-3-2-4-8-26)25-6-5-18-32(19-17-25)20-22-9-11-23(12-10-22)29(34)35/h2-4,7-16,25H,5-6,17-21H2,1H3,(H,30,33)(H,34,35)
InChIKeySCUPHOKPNXPNLB-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.10
Rot. Bonds9

About 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid

4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid (PubChem CID 44567833) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
PubChem CID44567833
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
SMILESCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C29H33N3O4/c1-31(21-28(33)30-24-13-15-27(16-14-24)36-26-7-3-2-4-8-26)25-6-5-18-32(19-17-25)20-22-9-11-23(12-10-22)29(34)35/h2-4,7-16,25H,5-6,17-21H2,1H3,(H,30,33)(H,34,35)
InChIKeySCUPHOKPNXPNLB-UHFFFAOYSA-N
XLogP5.10
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69410266
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69402446
4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399178
4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid
CID 69400565
4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69400413
4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
CID 69398960
6-[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 69402361
2-(N-methyl-4-phenoxyanilino)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60616616
4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 66814646
4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 69399999
2-[cycloheptyl(methyl)amino]-N-phenylacetamide
CID 16577724
4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399021

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid (CID 44567833) is 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid is CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid?
The InChIKey is SCUPHOKPNXPNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-31(21-28(33)30-24-13-15-27(16-14-24)36-26-7-3-2-4-8-26)25-6-5-18-32(19-17-25)20-22-9-11-23(12-10-22)29(34)35/h2-4,7-16,25H,5-6,17-21H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid?
4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid has a molecular weight of 487.60 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 44567833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).