2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide

C27H35N5O — CID 155945995

IUPAC2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(CN(C)Cc2cn(Cc3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C27H35N5O/c1-28-26(33)21-31-15-13-23(14-16-31)17-30(2)19-25-20-32(18-22-9-5-3-6-10-22)29-27(25)24-11-7-4-8-12-24/h3-12,20,23H,13-19,21H2,1-2H3,(H,28,33)
InChIKeyHMWOMPCPBCQILF-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.49
Rot. Bonds9

About 2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide

2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 155945995) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide
PubChem CID155945995
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(CN(C)Cc2cn(Cc3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C27H35N5O/c1-28-26(33)21-31-15-13-23(14-16-31)17-30(2)19-25-20-32(18-22-9-5-3-6-10-22)29-27(25)24-11-7-4-8-12-24/h3-12,20,23H,13-19,21H2,1-2H3,(H,28,33)
InChIKeyHMWOMPCPBCQILF-UHFFFAOYSA-N
XLogP3.49
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-N-methylacetamide
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N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 17454174
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
CID 26329573
2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 167875649
2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-[2-(1-cyclopropylethyl)pyrazol-3-yl]acetamide
CID 56510286
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119698865
1-benzyl-N,N-dimethyl-3-phenylpyrazole-4-carboxamide
CID 17423011
2-[4-(benzylamino)piperidin-1-yl]-N-methylacetamide
CID 38056640
4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid
CID 119134544
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 24610629
(2S,4S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide (CID 155945995) is 2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(CN(C)Cc2cn(Cc3ccccc3)nc2-c2ccccc2)CC1.
What is the InChIKey of 2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide?
The InChIKey is HMWOMPCPBCQILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-28-26(33)21-31-15-13-23(14-16-31)17-30(2)19-25-20-32(18-22-9-5-3-6-10-22)29-27(25)24-11-7-4-8-12-24/h3-12,20,23H,13-19,21H2,1-2H3,(H,28,33).
What are the key properties of 2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide?
2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 445.61 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-benzyl-3-phenylpyrazol-4-yl)methyl-methylamino]methyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 155945995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).