N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine

C26H31N3O — CID 68962317

IUPACN,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine
SMILESCc1ccc(-c2noc(/C=C/C3CCC(C(c4ccccc4)N(C)C)CC3)n2)cc1
InChIInChI=1S/C26H31N3O/c1-19-9-14-23(15-10-19)26-27-24(30-28-26)18-13-20-11-16-22(17-12-20)25(29(2)3)21-7-5-4-6-8-21/h4-10,13-15,18,20,22,25H,11-12,16-17H2,1-3H3/b18-13+
InChIKeyRDNAEQIPBGYXSS-QGOAFFKASA-N
MW401.55 g/mol
LogP6.17
Rot. Bonds6

About N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine

N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine (PubChem CID 68962317) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine
PubChem CID68962317
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC NameN,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine
SMILESCc1ccc(-c2noc(/C=C/C3CCC(C(c4ccccc4)N(C)C)CC3)n2)cc1
InChIInChI=1S/C26H31N3O/c1-19-9-14-23(15-10-19)26-27-24(30-28-26)18-13-20-11-16-22(17-12-20)25(29(2)3)21-7-5-4-6-8-21/h4-10,13-15,18,20,22,25H,11-12,16-17H2,1-3H3/b18-13+
InChIKeyRDNAEQIPBGYXSS-QGOAFFKASA-N
XLogP6.17
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine?
The IUPAC name of N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine (CID 68962317) is N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine?
The canonical SMILES for N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine is Cc1ccc(-c2noc(/C=C/C3CCC(C(c4ccccc4)N(C)C)CC3)n2)cc1.
What is the InChIKey of N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine?
The InChIKey is RDNAEQIPBGYXSS-QGOAFFKASA-N. The full InChI is InChI=1S/C26H31N3O/c1-19-9-14-23(15-10-19)26-27-24(30-28-26)18-13-20-11-16-22(17-12-20)25(29(2)3)21-7-5-4-6-8-21/h4-10,13-15,18,20,22,25H,11-12,16-17H2,1-3H3/b18-13+.
What are the key properties of N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine?
N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine has a molecular weight of 401.55 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine is sourced from PubChem (CID 68962317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).