1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine

C21H33N5O — CID 77084095

IUPAC1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine
SMILESCCc1nnc(CN(C)Cc2cc(CN3CCN(C)CC3)c(C)cc2C)o1
InChIInChI=1S/C21H33N5O/c1-6-20-22-23-21(27-20)15-25(5)13-18-12-19(17(3)11-16(18)2)14-26-9-7-24(4)8-10-26/h11-12H,6-10,13-15H2,1-5H3
InChIKeyHAXGDOVPWYTIHY-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.63
Rot. Bonds7

About 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine

1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine (PubChem CID 77084095) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine
PubChem CID77084095
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine
SMILESCCc1nnc(CN(C)Cc2cc(CN3CCN(C)CC3)c(C)cc2C)o1
InChIInChI=1S/C21H33N5O/c1-6-20-22-23-21(27-20)15-25(5)13-18-12-19(17(3)11-16(18)2)14-26-9-7-24(4)8-10-26/h11-12H,6-10,13-15H2,1-5H3
InChIKeyHAXGDOVPWYTIHY-UHFFFAOYSA-N
XLogP2.63
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine (CID 77084095) is 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine is CCc1nnc(CN(C)Cc2cc(CN3CCN(C)CC3)c(C)cc2C)o1.
What is the InChIKey of 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine?
The InChIKey is HAXGDOVPWYTIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-6-20-22-23-21(27-20)15-25(5)13-18-12-19(17(3)11-16(18)2)14-26-9-7-24(4)8-10-26/h11-12H,6-10,13-15H2,1-5H3.
What are the key properties of 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine?
1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine has a molecular weight of 371.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 77084095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).