4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid

C28H30ClN3O4 — CID 69399021

IUPAC4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(CCNC1CCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClN3O4/c29-22-5-9-25(10-6-22)36-26-11-7-24(8-12-26)31-27(33)13-16-30-23-14-17-32(18-15-23)19-20-1-3-21(4-2-20)28(34)35/h1-12,23,30H,13-19H2,(H,31,33)(H,34,35)
InChIKeyNMSINTQEFFCVGM-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.41
Rot. Bonds10

About 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid

4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 69399021) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID69399021
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(CCNC1CCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClN3O4/c29-22-5-9-25(10-6-22)36-26-11-7-24(8-12-26)31-27(33)13-16-30-23-14-17-32(18-15-23)19-20-1-3-21(4-2-20)28(34)35/h1-12,23,30H,13-19H2,(H,31,33)(H,34,35)
InChIKeyNMSINTQEFFCVGM-UHFFFAOYSA-N
XLogP5.41
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45022180
N-(4-chlorophenyl)-3-(cyclopentylamino)propanamide
CID 109013697
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69402446
4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
CID 44567833
4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69410266
4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid
CID 69400565
4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399178
6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid
CID 24745006
4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
CID 69398960
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 66814646

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid (CID 69399021) is 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid is O=C(CCNC1CCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is NMSINTQEFFCVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c29-22-5-9-25(10-6-22)36-26-11-7-24(8-12-26)31-27(33)13-16-30-23-14-17-32(18-15-23)19-20-1-3-21(4-2-20)28(34)35/h1-12,23,30H,13-19H2,(H,31,33)(H,34,35).
What are the key properties of 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 508.02 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 69399021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).