methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate

C19H28N2O3 — CID 60516453

IUPACmethyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCCN2CCCCC2C)c1
InChIInChI=1S/C19H28N2O3/c1-15-8-3-5-12-21(15)13-6-4-11-20-18(22)16-9-7-10-17(14-16)19(23)24-2/h7,9-10,14-15H,3-6,8,11-13H2,1-2H3,(H,20,22)
InChIKeySXOFLZSRLJPWMB-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.86
Rot. Bonds7

About methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate

methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate (PubChem CID 60516453) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate
PubChem CID60516453
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namemethyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCCN2CCCCC2C)c1
InChIInChI=1S/C19H28N2O3/c1-15-8-3-5-12-21(15)13-6-4-11-20-18(22)16-9-7-10-17(14-16)19(23)24-2/h7,9-10,14-15H,3-6,8,11-13H2,1-2H3,(H,20,22)
InChIKeySXOFLZSRLJPWMB-UHFFFAOYSA-N
XLogP2.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
N-[4-(2-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115795
3-(2-amino-2-oxoethoxy)-N-[4-[(2R)-2-methylpiperidin-1-yl]butyl]benzamide
CID 94120837
3-(methanesulfonamido)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 51221498
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
CID 9473842
3-amino-N-[2-(2-methylpiperidin-1-yl)ethyl]benzamide
CID 119850953
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
N-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 85018800
4-hydroxy-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 103956294
N-[4-(2-methylpiperidin-1-yl)butyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55717526
3-[(3-chlorophenyl)sulfamoyl]-N-[4-(2-methylpiperidin-1-yl)butyl]benzamide
CID 55725020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate (CID 60516453) is methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NCCCCN2CCCCC2C)c1.
What is the InChIKey of methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate?
The InChIKey is SXOFLZSRLJPWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-15-8-3-5-12-21(15)13-6-4-11-20-18(22)16-9-7-10-17(14-16)19(23)24-2/h7,9-10,14-15H,3-6,8,11-13H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate?
methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate has a molecular weight of 332.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate is sourced from PubChem (CID 60516453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).