6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid

C26H27ClN2O3 — CID 24745006

IUPAC6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid
SMILESO=C(CCc1ccc2cc(C(=O)O)ccc2c1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClN2O3/c27-23-8-2-19(3-9-23)17-29-13-11-24(12-14-29)28-25(30)10-4-18-1-5-21-16-22(26(31)32)7-6-20(21)15-18/h1-3,5-9,15-16,24H,4,10-14,17H2,(H,28,30)(H,31,32)
InChIKeyGIIHZTIITXOQPE-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.90
Rot. Bonds7

About 6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid

6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid (PubChem CID 24745006) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid
PubChem CID24745006
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid
SMILESO=C(CCc1ccc2cc(C(=O)O)ccc2c1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClN2O3/c27-23-8-2-19(3-9-23)17-29-13-11-24(12-14-29)28-25(30)10-4-18-1-5-21-16-22(26(31)32)7-6-20(21)15-18/h1-3,5-9,15-16,24H,4,10-14,17H2,(H,28,30)(H,31,32)
InChIKeyGIIHZTIITXOQPE-UHFFFAOYSA-N
XLogP4.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(4-ethylphenyl)propanamide
CID 55428414
4-tert-butyl-N-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 24504193
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-phenoxybutanamide
CID 24504189
N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)propanamide
CID 127122392
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 55428186
methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate
CID 68955678
N-[4-[(1-benzylpiperidin-4-yl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27673315
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(3,4-dimethylphenyl)acetamide
CID 18121031
N-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-methylbenzamide
CID 18121033
3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 8590097
3-(4-chlorophenyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanamide
CID 108556549

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid (CID 24745006) is 6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid is O=C(CCc1ccc2cc(C(=O)O)ccc2c1)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid?
The InChIKey is GIIHZTIITXOQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c27-23-8-2-19(3-9-23)17-29-13-11-24(12-14-29)28-25(30)10-4-18-1-5-21-16-22(26(31)32)7-6-20(21)15-18/h1-3,5-9,15-16,24H,4,10-14,17H2,(H,28,30)(H,31,32).
What are the key properties of 6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid?
6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid has a molecular weight of 450.97 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 24745006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).