methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride

C17H25ClN2O3 — CID 167311591

IUPACmethyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCC(=O)N2CCC(CN)CC2)cc1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-22-17(21)15-5-2-13(3-6-15)4-7-16(20)19-10-8-14(12-18)9-11-19;/h2-3,5-6,14H,4,7-12,18H2,1H3;1H
InChIKeyFGIXPSNELXAPKQ-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.02
Rot. Bonds5

About methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride

methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride (PubChem CID 167311591) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
PubChem CID167311591
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Namemethyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCC(=O)N2CCC(CN)CC2)cc1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-22-17(21)15-5-2-13(3-6-15)4-7-16(20)19-10-8-14(12-18)9-11-19;/h2-3,5-6,14H,4,7-12,18H2,1H3;1H
InChIKeyFGIXPSNELXAPKQ-UHFFFAOYSA-N
XLogP2.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride with MolForge

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Related Compounds

1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 55220018
methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate
CID 167311588
1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)propan-1-one;hydrochloride
CID 119374555
methyl 4-[3-oxo-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propyl]benzoate;hydrochloride
CID 120823653
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate
CID 95235975
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 119644081
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one
CID 61114719
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
CID 176515172
methyl 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoate
CID 56785300
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543706

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride (CID 167311591) is methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride is COC(=O)c1ccc(CCC(=O)N2CCC(CN)CC2)cc1.Cl.
What is the InChIKey of methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride?
The InChIKey is FGIXPSNELXAPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-22-17(21)15-5-2-13(3-6-15)4-7-16(20)19-10-8-14(12-18)9-11-19;/h2-3,5-6,14H,4,7-12,18H2,1H3;1H.
What are the key properties of methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride?
methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride is sourced from PubChem (CID 167311591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).