3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride

C32H41Cl2FN4O2 — CID 68922943

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride
SMILESCNC.Cc1c(C(=O)NCc2ccc(F)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl
InChIInChI=1S/C30H32FN3O2.C2H7N.2ClH/c1-21-26(30(35)32-19-23-7-10-25(31)11-8-23)12-13-27-28(33-36-29(21)27)14-9-22-15-17-34(18-16-22)20-24-5-3-2-4-6-24;1-3-2;;/h2-8,10-13,22H,9,14-20H2,1H3,(H,32,35);3H,1-2H3;2*1H
InChIKeyRTJKVGUPNWGUHU-UHFFFAOYSA-N
MW603.61 g/mol
LogP6.73
Rot. Bonds8

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride

3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride (PubChem CID 68922943) has the molecular formula C32H41Cl2FN4O2 and a molecular weight of 603.61 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride
PubChem CID68922943
Molecular FormulaC32H41Cl2FN4O2
Molecular Weight603.61 g/mol
Exact Mass602.26
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride
SMILESCNC.Cc1c(C(=O)NCc2ccc(F)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl
InChIInChI=1S/C30H32FN3O2.C2H7N.2ClH/c1-21-26(30(35)32-19-23-7-10-25(31)11-8-23)12-13-27-28(33-36-29(21)27)14-9-22-15-17-34(18-16-22)20-24-5-3-2-4-6-24;1-3-2;;/h2-8,10-13,22H,9,14-20H2,1H3,(H,32,35);3H,1-2H3;2*1H
InChIKeyRTJKVGUPNWGUHU-UHFFFAOYSA-N
XLogP6.73
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[6-[(4-fluorophenyl)methylcarbamoyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68924197
2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]-N-(4-fluorophenyl)acetamide;N-methylmethanamine;dihydrochloride
CID 68925769
4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68922938
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920173
4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920908
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 70948308
3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068200
[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
CID 68922564
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
CID 22068181
6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine
CID 68923625
tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924966

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride (CID 68922943) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride is CNC.Cc1c(C(=O)NCc2ccc(F)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride?
The InChIKey is RTJKVGUPNWGUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O2.C2H7N.2ClH/c1-21-26(30(35)32-19-23-7-10-25(31)11-8-23)12-13-27-28(33-36-29(21)27)14-9-22-15-17-34(18-16-22)20-24-5-3-2-4-6-24;1-3-2;;/h2-8,10-13,22H,9,14-20H2,1H3,(H,32,35);3H,1-2H3;2*1H.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride has a molecular weight of 603.61 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride is sourced from PubChem (CID 68922943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).