ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride

C19H29ClN2O3 — CID 119746508

IUPACethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(CNC(=O)CC(C)C2CCCNC2)cc1.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-3-24-19(23)16-8-6-15(7-9-16)12-21-18(22)11-14(2)17-5-4-10-20-13-17;/h6-9,14,17,20H,3-5,10-13H2,1-2H3,(H,21,22);1H
InChIKeyHFOQKCHVAPKEAD-UHFFFAOYSA-N
MW368.91 g/mol
LogP2.93
Rot. Bonds7

About ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride

ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride (PubChem CID 119746508) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride
PubChem CID119746508
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Nameethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(CNC(=O)CC(C)C2CCCNC2)cc1.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-3-24-19(23)16-8-6-15(7-9-16)12-21-18(22)11-14(2)17-5-4-10-20-13-17;/h6-9,14,17,20H,3-5,10-13H2,1-2H3,(H,21,22);1H
InChIKeyHFOQKCHVAPKEAD-UHFFFAOYSA-N
XLogP2.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119714575
3-piperidin-3-yl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119730353
N-[(4-phenylmethoxyphenyl)methyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119712153
N-[(3,4-difluorophenyl)methyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119705537
N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-piperidin-3-ylbutanamide
CID 119713180
N-[[3-(diethylaminomethyl)phenyl]methyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119847444
3-[(3-piperidin-3-ylbutanoylamino)methyl]-N-propylbenzamide
CID 119719799
3-piperidin-3-yl-N-[(3-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119731383
N-(2-ethoxypropyl)-3-piperidin-3-ylbutanamide
CID 115739458
3-piperidin-3-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide;dihydrochloride
CID 119399577
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-piperidin-3-ylbutanamide
CID 119886350
N-[(3-methyl-2-pyridinyl)methyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119869388

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride (CID 119746508) is ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride is CCOC(=O)c1ccc(CNC(=O)CC(C)C2CCCNC2)cc1.Cl.
What is the InChIKey of ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride?
The InChIKey is HFOQKCHVAPKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.ClH/c1-3-24-19(23)16-8-6-15(7-9-16)12-21-18(22)11-14(2)17-5-4-10-20-13-17;/h6-9,14,17,20H,3-5,10-13H2,1-2H3,(H,21,22);1H.
What are the key properties of ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride?
ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-piperidin-3-ylbutanoylamino)methyl]benzoate;hydrochloride is sourced from PubChem (CID 119746508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).