4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine

C32H38N4O2 — CID 68920196

IUPAC4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
SMILESCNC.Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12
InChIInChI=1S/C30H31N3O2.C2H7N/c1-22-29(34-21-26-9-7-24(19-31)8-10-26)14-12-27-28(32-35-30(22)27)13-11-23-15-17-33(18-16-23)20-25-5-3-2-4-6-25;1-3-2/h2-10,12,14,23H,11,13,15-18,20-21H2,1H3;3H,1-2H3
InChIKeyBPBZHVJUAYTCOG-UHFFFAOYSA-N
MW510.68 g/mol
LogP6.27
Rot. Bonds8

About 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine

4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine (PubChem CID 68920196) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine.

Molecular Properties

Compound Name4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
PubChem CID68920196
Molecular FormulaC32H38N4O2
Molecular Weight510.68 g/mol
Exact Mass510.30
IUPAC Name4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
SMILESCNC.Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12
InChIInChI=1S/C30H31N3O2.C2H7N/c1-22-29(34-21-26-9-7-24(19-31)8-10-26)14-12-27-28(32-35-30(22)27)13-11-23-15-17-33(18-16-23)20-25-5-3-2-4-6-25;1-3-2/h2-10,12,14,23H,11,13,15-18,20-21H2,1H3;3H,1-2H3
InChIKeyBPBZHVJUAYTCOG-UHFFFAOYSA-N
XLogP6.27
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920173
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
4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68922837
4-[[7-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68916941
4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920908
N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride
CID 68918069
[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
CID 68922564
3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine
CID 68919505
4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68920452
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676
5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 68916938
N-methylmethanamine;2-[[7-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68922754

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine?
The IUPAC name of 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine (CID 68920196) is 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine.
What is the SMILES notation for 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine?
The canonical SMILES for 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine is CNC.Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.
What is the InChIKey of 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine?
The InChIKey is BPBZHVJUAYTCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2.C2H7N/c1-22-29(34-21-26-9-7-24(19-31)8-10-26)14-12-27-28(32-35-30(22)27)13-11-23-15-17-33(18-16-23)20-25-5-3-2-4-6-25;1-3-2/h2-10,12,14,23H,11,13,15-18,20-21H2,1H3;3H,1-2H3.
What are the key properties of 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine?
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine has a molecular weight of 510.68 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine is sourced from PubChem (CID 68920196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).