[4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone

C22H30N4O2 — CID 91916238

IUPAC[4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC(N(Cc3ccccc3)C3CCOCC3)CC2)cn1
InChIInChI=1S/C22H30N4O2/c1-24-17-19(15-23-24)22(27)25-11-7-20(8-12-25)26(21-9-13-28-14-10-21)16-18-5-3-2-4-6-18/h2-6,15,17,20-21H,7-14,16H2,1H3
InChIKeyKXDMAJITBKVAJE-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.71
Rot. Bonds5

About [4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone

[4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 91916238) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID91916238
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC(N(Cc3ccccc3)C3CCOCC3)CC2)cn1
InChIInChI=1S/C22H30N4O2/c1-24-17-19(15-23-24)22(27)25-11-7-20(8-12-25)26(21-9-13-28-14-10-21)16-18-5-3-2-4-6-18/h2-6,15,17,20-21H,7-14,16H2,1H3
InChIKeyKXDMAJITBKVAJE-UHFFFAOYSA-N
XLogP2.71
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 90280145
1-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine
CID 24793812
N-[(4-methylphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168274944
US11104680, Example 15
CID 131984840
US11142526, Example 88
CID 137533226
US11104680, Example 11
CID 153471528
US11104680, Example 10
CID 153471531
1-Isopropyl-1H-pyrazole-4-carboxylic acid benzyl-cyclopentylcarbamoylmethyl-amide
CID 654451
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16189201
ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate
CID 24791155
1-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24819302
4-[[1-(5-chloro-1-methyl-pyrazole-4-carbonyl)-4-piperidyl]amino]-6-phenyl-1H-pyridin-2-one
CID 90682469

Frequently Asked Questions

What is the IUPAC name of [4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 91916238) is [4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCC(N(Cc3ccccc3)C3CCOCC3)CC2)cn1.
What is the InChIKey of [4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is KXDMAJITBKVAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-24-17-19(15-23-24)22(27)25-11-7-20(8-12-25)26(21-9-13-28-14-10-21)16-18-5-3-2-4-6-18/h2-6,15,17,20-21H,7-14,16H2,1H3.
What are the key properties of [4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 382.51 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 91916238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).