N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride

C25H35Cl2N5O — CID 11397742

IUPACN-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride
SMILESCC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(N)cc3)CC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C25H33N5O.2ClH/c1-18(2)30-23-6-4-3-5-22(23)24(28-30)25(31)27-17-20-12-15-29(16-13-20)14-11-19-7-9-21(26)10-8-19;;/h3-10,18,20H,11-17,26H2,1-2H3,(H,27,31);2*1H
InChIKeyGQWVZJZTFLZZCU-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.73
Rot. Bonds7

About N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride

N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride (PubChem CID 11397742) has the molecular formula C25H35Cl2N5O and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride
PubChem CID11397742
Molecular FormulaC25H35Cl2N5O
Molecular Weight492.50 g/mol
Exact Mass491.22
IUPAC NameN-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride
SMILESCC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(N)cc3)CC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C25H33N5O.2ClH/c1-18(2)30-23-6-4-3-5-22(23)24(28-30)25(31)27-17-20-12-15-29(16-13-20)14-11-19-7-9-21(26)10-8-19;;/h3-10,18,20H,11-17,26H2,1-2H3,(H,27,31);2*1H
InChIKeyGQWVZJZTFLZZCU-UHFFFAOYSA-N
XLogP4.73
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride?
The IUPAC name of N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride (CID 11397742) is N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride is CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(N)cc3)CC2)c2ccccc21.Cl.Cl.
What is the InChIKey of N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride?
The InChIKey is GQWVZJZTFLZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.2ClH/c1-18(2)30-23-6-4-3-5-22(23)24(28-30)25(31)27-17-20-12-15-29(16-13-20)14-11-19-7-9-21(26)10-8-19;;/h3-10,18,20H,11-17,26H2,1-2H3,(H,27,31);2*1H.
What are the key properties of N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride?
N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride has a molecular weight of 492.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-aminophenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 11397742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).