1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

C22H30N4O2 — CID 47998553

IUPAC1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)NCc2cccc(Cn3ccnc3)c2)C1
InChIInChI=1S/C22H30N4O2/c1-22(2,3)21(28)26-10-5-8-19(15-26)20(27)24-13-17-6-4-7-18(12-17)14-25-11-9-23-16-25/h4,6-7,9,11-12,16,19H,5,8,10,13-15H2,1-3H3,(H,24,27)
InChIKeyXZERAFYFWFXXNK-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.83
Rot. Bonds5

About 1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 47998553) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID47998553
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)NCc2cccc(Cn3ccnc3)c2)C1
InChIInChI=1S/C22H30N4O2/c1-22(2,3)21(28)26-10-5-8-19(15-26)20(27)24-13-17-6-4-7-18(12-17)14-25-11-9-23-16-25/h4,6-7,9,11-12,16,19H,5,8,10,13-15H2,1-3H3,(H,24,27)
InChIKeyXZERAFYFWFXXNK-UHFFFAOYSA-N
XLogP2.83
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43917361
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43917325
1-[(2-fluorophenyl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917523
N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 47043133
(4R)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 94144419
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929842
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134034995
1-(3,5-dimethylbenzoyl)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55788639
1-(2,2-dimethylpropanoyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 47984523
4-(imidazol-1-ylmethyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 43918158
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47989411
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918273

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (CID 47998553) is 1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is CC(C)(C)C(=O)N1CCCC(C(=O)NCc2cccc(Cn3ccnc3)c2)C1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is XZERAFYFWFXXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-22(2,3)21(28)26-10-5-8-19(15-26)20(27)24-13-17-6-4-7-18(12-17)14-25-11-9-23-16-25/h4,6-7,9,11-12,16,19H,5,8,10,13-15H2,1-3H3,(H,24,27).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 47998553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).