N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate

C33H47N5O5 — CID 21434692

IUPACN-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate
SMILESCOC(=O)CCCN1CCC(NC(=O)c2ccccc2)CC1.NC(=O)CCCN1CCC(NC(=O)c2ccccc2)CC1
InChIInChI=1S/C17H24N2O3.C16H23N3O2/c1-22-16(20)8-5-11-19-12-9-15(10-13-19)18-17(21)14-6-3-2-4-7-14;17-15(20)7-4-10-19-11-8-14(9-12-19)18-16(21)13-5-2-1-3-6-13/h2-4,6-7,15H,5,8-13H2,1H3,(H,18,21);1-3,5-6,14H,4,7-12H2,(H2,17,20)(H,18,21)
InChIKeySYQFEVJTQVKGSE-UHFFFAOYSA-N
MW593.77 g/mol
LogP2.98
Rot. Bonds12

About N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate

N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate (PubChem CID 21434692) has the molecular formula C33H47N5O5 and a molecular weight of 593.77 g/mol. Its IUPAC name is N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate.

Molecular Properties

Compound NameN-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate
PubChem CID21434692
Molecular FormulaC33H47N5O5
Molecular Weight593.77 g/mol
Exact Mass593.36
IUPAC NameN-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate
SMILESCOC(=O)CCCN1CCC(NC(=O)c2ccccc2)CC1.NC(=O)CCCN1CCC(NC(=O)c2ccccc2)CC1
InChIInChI=1S/C17H24N2O3.C16H23N3O2/c1-22-16(20)8-5-11-19-12-9-15(10-13-19)18-17(21)14-6-3-2-4-7-14;17-15(20)7-4-10-19-11-8-14(9-12-19)18-16(21)13-5-2-1-3-6-13/h2-4,6-7,15H,5,8-13H2,1H3,(H,18,21);1-3,5-6,14H,4,7-12H2,(H2,17,20)(H,18,21)
InChIKeySYQFEVJTQVKGSE-UHFFFAOYSA-N
XLogP2.98
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.77
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-anilino-4-oxobutyl)piperidin-4-yl]benzamide
CID 57114875
2-[4-(4-benzamidopiperidin-1-yl)butanoylamino]benzamide
CID 59764355
N-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]benzamide
CID 33103457
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
methyl 2-[(4-benzamidopiperidine-1-carbonyl)amino]acetate
CID 142124553
N-[1-(2-cyclohexylethyl)piperidin-4-yl]benzamide
CID 21413269
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
N-[1-[2-(3,4-dimethylphenyl)ethyl]piperidin-4-yl]benzamide
CID 21413261
4-fluoro-N-[1-(3-phenylpropyl)piperidin-4-yl]benzamide
CID 34799426
1-cyclohexyl-3-[1-(4-oxo-4-phenylbutyl)piperidin-4-yl]urea
CID 12940306
N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]benzamide
CID 21413251

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate?
The IUPAC name of N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate (CID 21434692) is N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate.
What is the SMILES notation for N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate?
The canonical SMILES for N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate is COC(=O)CCCN1CCC(NC(=O)c2ccccc2)CC1.NC(=O)CCCN1CCC(NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate?
The InChIKey is SYQFEVJTQVKGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.C16H23N3O2/c1-22-16(20)8-5-11-19-12-9-15(10-13-19)18-17(21)14-6-3-2-4-7-14;17-15(20)7-4-10-19-11-8-14(9-12-19)18-16(21)13-5-2-1-3-6-13/h2-4,6-7,15H,5,8-13H2,1H3,(H,18,21);1-3,5-6,14H,4,7-12H2,(H2,17,20)(H,18,21).
What are the key properties of N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate?
N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate has a molecular weight of 593.77 g/mol, XLogP of 2.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-4-oxobutyl)piperidin-4-yl]benzamide;methyl 4-(4-benzamidopiperidin-1-yl)butanoate is sourced from PubChem (CID 21434692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).