N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide

C24H29N5O — CID 172653232

IUPACN-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide
SMILES[2H]c1c([2H])c(C2CCN(Cc3cn(C)nc3C)CC2)c([2H])c([2H])c1C(=O)Nc1ccccc1N
InChIInChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30)/i7D,8D,9D,10D
InChIKeyJHDZMASHNBKTPS-ULDPCNCHSA-N
MW407.55 g/mol
LogP3.94
Rot. Bonds5

About N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide

N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide (PubChem CID 172653232) has the molecular formula C24H29N5O and a molecular weight of 407.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide
PubChem CID172653232
Molecular FormulaC24H29N5O
Molecular Weight407.55 g/mol
Exact Mass407.26
IUPAC NameN-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide
SMILES[2H]c1c([2H])c(C2CCN(Cc3cn(C)nc3C)CC2)c([2H])c([2H])c1C(=O)Nc1ccccc1N
InChIInChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30)/i7D,8D,9D,10D
InChIKeyJHDZMASHNBKTPS-ULDPCNCHSA-N
XLogP3.94
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide (CID 172653232) is N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide is [2H]c1c([2H])c(C2CCN(Cc3cn(C)nc3C)CC2)c([2H])c([2H])c1C(=O)Nc1ccccc1N.
What is the InChIKey of N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide?
The InChIKey is JHDZMASHNBKTPS-ULDPCNCHSA-N. The full InChI is InChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30)/i7D,8D,9D,10D.
What are the key properties of N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide?
N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide has a molecular weight of 407.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2,3,5,6-tetradeuterio-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 172653232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).