[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone

C22H30N4O2 — CID 118302743

IUPAC[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2ccn(C)n2)CC1
InChIInChI=1S/C22H30N4O2/c1-25-11-8-19(24-25)21(27)26-12-9-22(10-13-26,16-28-2)15-23-20-14-18(20)17-6-4-3-5-7-17/h3-8,11,18,20,23H,9-10,12-16H2,1-2H3/t18?,20-/m1/s1
InChIKeyLLVPXXNIRVANJU-ROPPNANJSA-N
MW382.51 g/mol
LogP2.43
Rot. Bonds7

About [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone

[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 118302743) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID118302743
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2ccn(C)n2)CC1
InChIInChI=1S/C22H30N4O2/c1-25-11-8-19(24-25)21(27)26-12-9-22(10-13-26,16-28-2)15-23-20-14-18(20)17-6-4-3-5-7-17/h3-8,11,18,20,23H,9-10,12-16H2,1-2H3/t18?,20-/m1/s1
InChIKeyLLVPXXNIRVANJU-ROPPNANJSA-N
XLogP2.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 45267632
3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418113
3-tert-butyl-N-[(2S)-1-(2-iminoethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 49867395
1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-N-(4-isopropylphenyl)-3-piperidinamine
CID 24790840
2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]pyrazole-3-carboxamide
CID 24791246
1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide
CID 42638288
N-(4-tert-butylphenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide
CID 44431902
N-(4-isopropylphenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide
CID 44431903
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
CID 53320180
1-[(3,4-difluorophenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]pyrazole-3-carboxamide
CID 145977296
(4-benzylpiperidin-1-yl)(1-methyl-1H-pyrazol-5-yl)methanone
CID 6468689

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 118302743) is [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2ccn(C)n2)CC1.
What is the InChIKey of [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is LLVPXXNIRVANJU-ROPPNANJSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-25-11-8-19(24-25)21(27)26-12-9-22(10-13-26,16-28-2)15-23-20-14-18(20)17-6-4-3-5-7-17/h3-8,11,18,20,23H,9-10,12-16H2,1-2H3/t18?,20-/m1/s1.
What are the key properties of [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 382.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 118302743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).