N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide

C21H29N5O — CID 53102056

IUPACN-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccnc(N2CCCC(C(=O)NCCN(C)Cc3ccccc3)C2)n1
InChIInChI=1S/C21H29N5O/c1-17-10-11-23-21(24-17)26-13-6-9-19(16-26)20(27)22-12-14-25(2)15-18-7-4-3-5-8-18/h3-5,7-8,10-11,19H,6,9,12-16H2,1-2H3,(H,22,27)
InChIKeyDGPUXXIDHBENSG-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.25
Rot. Bonds7

About N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide

N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 53102056) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID53102056
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccnc(N2CCCC(C(=O)NCCN(C)Cc3ccccc3)C2)n1
InChIInChI=1S/C21H29N5O/c1-17-10-11-23-21(24-17)26-13-6-9-19(16-26)20(27)22-12-14-25(2)15-18-7-4-3-5-8-18/h3-5,7-8,10-11,19H,6,9,12-16H2,1-2H3,(H,22,27)
InChIKeyDGPUXXIDHBENSG-UHFFFAOYSA-N
XLogP2.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide (CID 53102056) is N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide is Cc1ccnc(N2CCCC(C(=O)NCCN(C)Cc3ccccc3)C2)n1.
What is the InChIKey of N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is DGPUXXIDHBENSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-17-10-11-23-21(24-17)26-13-6-9-19(16-26)20(27)22-12-14-25(2)15-18-7-4-3-5-8-18/h3-5,7-8,10-11,19H,6,9,12-16H2,1-2H3,(H,22,27).
What are the key properties of N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 53102056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).