methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride

C18H27ClN2O3 — CID 119775418

IUPACmethyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)CC(C)C2CCNCC2)cc1C.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-12(14-6-8-19-9-7-14)11-17(21)20-15-4-5-16(13(2)10-15)18(22)23-3;/h4-5,10,12,14,19H,6-9,11H2,1-3H3,(H,20,21);1H
InChIKeyJUDNSTKCDHGLBW-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.17
Rot. Bonds5

About methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride

methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride (PubChem CID 119775418) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride
PubChem CID119775418
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Namemethyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)CC(C)C2CCNCC2)cc1C.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-12(14-6-8-19-9-7-14)11-17(21)20-15-4-5-16(13(2)10-15)18(22)23-3;/h4-5,10,12,14,19H,6-9,11H2,1-3H3,(H,20,21);1H
InChIKeyJUDNSTKCDHGLBW-UHFFFAOYSA-N
XLogP3.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzamide
CID 119775199
2-methyl-4-(3-piperidin-4-ylbutanoylamino)-N-propan-2-ylbenzamide;hydrochloride
CID 119780279
methyl 4-(3-piperidin-4-ylbutanoylamino)benzoate
CID 119671385
N-(3-methyl-4-propan-2-yloxyphenyl)-3-piperidin-4-ylbutanamide
CID 119802609
2-methyl-5-(3-piperidin-4-ylbutanoylamino)benzamide;hydrochloride
CID 119771549
N-(4-methyl-3-sulfamoylphenyl)-3-piperidin-4-ylbutanamide
CID 119689561
3-piperidin-4-yl-N-(4-propan-2-ylphenyl)butanamide;hydrochloride
CID 119672812
N-[4-(carbamoylamino)phenyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119701454
N-(4-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide
CID 119670842
N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119725781
N-(3-acetamidophenyl)-3-piperidin-4-ylbutanamide
CID 119671646
3-piperidin-4-yl-N-pyridin-4-ylbutanamide
CID 119827125

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride?
The IUPAC name of methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride (CID 119775418) is methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride.
What is the SMILES notation for methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride?
The canonical SMILES for methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride is COC(=O)c1ccc(NC(=O)CC(C)C2CCNCC2)cc1C.Cl.
What is the InChIKey of methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride?
The InChIKey is JUDNSTKCDHGLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.ClH/c1-12(14-6-8-19-9-7-14)11-17(21)20-15-4-5-16(13(2)10-15)18(22)23-3;/h4-5,10,12,14,19H,6-9,11H2,1-3H3,(H,20,21);1H.
What are the key properties of methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride?
methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-piperidin-4-ylbutanoylamino)benzoate;hydrochloride is sourced from PubChem (CID 119775418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).