methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate

C20H27ClN2O4 — CID 26325736

IUPACmethyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H27ClN2O4/c1-27-20(26)8-7-19(25)23-11-9-15(10-12-23)5-6-18(24)22-14-16-3-2-4-17(21)13-16/h2-4,13,15H,5-12,14H2,1H3,(H,22,24)
InChIKeyURTPURATDTVXNS-UHFFFAOYSA-N
MW394.90 g/mol
LogP2.93
Rot. Bonds8

About methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 26325736) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID26325736
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Namemethyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H27ClN2O4/c1-27-20(26)8-7-19(25)23-11-9-15(10-12-23)5-6-18(24)22-14-16-3-2-4-17(21)13-16/h2-4,13,15H,5-12,14H2,1H3,(H,22,24)
InChIKeyURTPURATDTVXNS-UHFFFAOYSA-N
XLogP2.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]propanamide
CID 56702414
N-[(3-chlorophenyl)methyl]-3-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]propanamide
CID 25283323
N-[(3-chlorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
CID 42159544
3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 42114617
N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
CID 42507954
ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate
CID 45180239
N-[(3-chlorophenyl)methyl]-3-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]propanamide
CID 72855594
N-[(3-chlorophenyl)methyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 55884421
(2S)-N-[(3-chlorophenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 45141361
3-(3-chlorophenyl)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922236
methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
CID 42240080
2-(3-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 80552385

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate (CID 26325736) is methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1.
What is the InChIKey of methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is URTPURATDTVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-27-20(26)8-7-19(25)23-11-9-15(10-12-23)5-6-18(24)22-14-16-3-2-4-17(21)13-16/h2-4,13,15H,5-12,14H2,1H3,(H,22,24).
What are the key properties of methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 394.90 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 26325736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).