methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate

C23H26Cl2N2O3 — CID 68955678

IUPACmethyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-30-23(29)18-6-2-16(3-7-18)5-9-22(28)26-19-10-12-27(13-11-19)15-17-4-8-20(24)21(25)14-17/h2-4,6-8,14,19H,5,9-13,15H2,1H3,(H,26,28)
InChIKeyYNWGEOLDAIKOFV-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.49
Rot. Bonds7

About methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate

methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate (PubChem CID 68955678) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate
PubChem CID68955678
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Namemethyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-30-23(29)18-6-2-16(3-7-18)5-9-22(28)26-19-10-12-27(13-11-19)15-17-4-8-20(24)21(25)14-17/h2-4,6-8,14,19H,5,9-13,15H2,1H3,(H,26,28)
InChIKeyYNWGEOLDAIKOFV-UHFFFAOYSA-N
XLogP4.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate with MolForge

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237
methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate
CID 142887971
lithium;4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutanoic acid;hydride
CID 173119954
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(4-ethylphenyl)propanamide
CID 55428414
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-phenylsulfanylpropanamide
CID 22396246
4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid
CID 24745154
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 10134420
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-pyrimidin-2-yloxyacetamide
CID 22396240
6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid
CID 24745006
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-pyridin-2-ylbutanediamide
CID 20794188
2-(3,4-dichlorophenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]acetamide
CID 52719023
2-(3,4-dichlorophenyl)-N-(1-ethylpiperidin-4-yl)acetamide
CID 17173850

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate (CID 68955678) is methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate is COC(=O)c1ccc(CCC(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate?
The InChIKey is YNWGEOLDAIKOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-30-23(29)18-6-2-16(3-7-18)5-9-22(28)26-19-10-12-27(13-11-19)15-17-4-8-20(24)21(25)14-17/h2-4,6-8,14,19H,5,9-13,15H2,1H3,(H,26,28).
What are the key properties of methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate?
methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate has a molecular weight of 449.38 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate is sourced from PubChem (CID 68955678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).