1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine

C21H30N4O — CID 75131583

IUPAC1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine
SMILESCC1=CC(CNCc2ccncc2)C(C(C)C)CC1Cc1nnc(C)o1
InChIInChI=1S/C21H30N4O/c1-14(2)20-10-18(11-21-25-24-16(4)26-21)15(3)9-19(20)13-23-12-17-5-7-22-8-6-17/h5-9,14,18-20,23H,10-13H2,1-4H3
InChIKeyMKZSWWNXODCULS-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.96
Rot. Bonds7

About 1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine

1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine (PubChem CID 75131583) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine
PubChem CID75131583
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine
SMILESCC1=CC(CNCc2ccncc2)C(C(C)C)CC1Cc1nnc(C)o1
InChIInChI=1S/C21H30N4O/c1-14(2)20-10-18(11-21-25-24-16(4)26-21)15(3)9-19(20)13-23-12-17-5-7-22-8-6-17/h5-9,14,18-20,23H,10-13H2,1-4H3
InChIKeyMKZSWWNXODCULS-UHFFFAOYSA-N
XLogP3.96
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine?
The IUPAC name of 1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine (CID 75131583) is 1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine?
The canonical SMILES for 1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine is CC1=CC(CNCc2ccncc2)C(C(C)C)CC1Cc1nnc(C)o1.
What is the InChIKey of 1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine?
The InChIKey is MKZSWWNXODCULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14(2)20-10-18(11-21-25-24-16(4)26-21)15(3)9-19(20)13-23-12-17-5-7-22-8-6-17/h5-9,14,18-20,23H,10-13H2,1-4H3.
What are the key properties of 1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine?
1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine has a molecular weight of 354.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 75131583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).