3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine

C22H31FN4 — CID 137247966

IUPAC3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine
SMILESC/N=C/C1=C(/C=N/Cc2cc(C)c(CCC(C)F)c(C)c2)C(NC)C=CN1
InChIInChI=1S/C22H31FN4/c1-15-10-18(11-16(2)19(15)7-6-17(3)23)12-26-13-20-21(25-5)8-9-27-22(20)14-24-4/h8-11,13-14,17,21,25,27H,6-7,12H2,1-5H3/b24-14+,26-13+
InChIKeyNXFHFMDRNPSFHI-QKYZPOPBSA-N
MW370.52 g/mol
LogP3.82
Rot. Bonds8

About 3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine

3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine (PubChem CID 137247966) has the molecular formula C22H31FN4 and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine.

Molecular Properties

Compound Name3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine
PubChem CID137247966
Molecular FormulaC22H31FN4
Molecular Weight370.52 g/mol
Exact Mass370.25
IUPAC Name3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine
SMILESC/N=C/C1=C(/C=N/Cc2cc(C)c(CCC(C)F)c(C)c2)C(NC)C=CN1
InChIInChI=1S/C22H31FN4/c1-15-10-18(11-16(2)19(15)7-6-17(3)23)12-26-13-20-21(25-5)8-9-27-22(20)14-24-4/h8-11,13-14,17,21,25,27H,6-7,12H2,1-5H3/b24-14+,26-13+
InChIKeyNXFHFMDRNPSFHI-QKYZPOPBSA-N
XLogP3.82
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine?
The IUPAC name of 3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine (CID 137247966) is 3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine.
What is the SMILES notation for 3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine?
The canonical SMILES for 3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine is C/N=C/C1=C(/C=N/Cc2cc(C)c(CCC(C)F)c(C)c2)C(NC)C=CN1.
What is the InChIKey of 3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine?
The InChIKey is NXFHFMDRNPSFHI-QKYZPOPBSA-N. The full InChI is InChI=1S/C22H31FN4/c1-15-10-18(11-16(2)19(15)7-6-17(3)23)12-26-13-20-21(25-5)8-9-27-22(20)14-24-4/h8-11,13-14,17,21,25,27H,6-7,12H2,1-5H3/b24-14+,26-13+.
What are the key properties of 3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine?
3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine has a molecular weight of 370.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine is sourced from PubChem (CID 137247966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).