1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine

C22H29F2N3O — CID 78881838

IUPAC1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine
SMILESCc1cc(CNCc2ccc(N3CCCCCC3)nc2)cc(C)c1OC(F)F
InChIInChI=1S/C22H29F2N3O/c1-16-11-19(12-17(2)21(16)28-22(23)24)14-25-13-18-7-8-20(26-15-18)27-9-5-3-4-6-10-27/h7-8,11-12,15,22,25H,3-6,9-10,13-14H2,1-2H3
InChIKeyCQNMZWMIDIVWRS-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.97
Rot. Bonds7

About 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine

1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine (PubChem CID 78881838) has the molecular formula C22H29F2N3O and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine
PubChem CID78881838
Molecular FormulaC22H29F2N3O
Molecular Weight389.49 g/mol
Exact Mass389.23
IUPAC Name1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine
SMILESCc1cc(CNCc2ccc(N3CCCCCC3)nc2)cc(C)c1OC(F)F
InChIInChI=1S/C22H29F2N3O/c1-16-11-19(12-17(2)21(16)28-22(23)24)14-25-13-18-7-8-20(26-15-18)27-9-5-3-4-6-10-27/h7-8,11-12,15,22,25H,3-6,9-10,13-14H2,1-2H3
InChIKeyCQNMZWMIDIVWRS-UHFFFAOYSA-N
XLogP4.97
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine with MolForge

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Related Compounds

1-(6-piperidin-1-yl-3-pyridinyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 56824519
N-[(3,5-dimethoxyphenyl)methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride
CID 47030650
N-[[6-(azocan-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62279303
2-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]ethanamine
CID 80628704
3-(difluoromethoxy)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735183
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(difluoromethoxy)benzamide
CID 55749833
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(6-piperidin-1-yl-3-pyridinyl)methanamine
CID 51105107
1,1-di(cyclobutyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]methanamine
CID 100752528
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(difluoromethoxy)-4-methoxyphenyl]methanamine
CID 78870383
1-(2-chlorophenyl)-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine
CID 112772544
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
N-[(6-methyl-3-pyridinyl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 104739555

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine?
The IUPAC name of 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine (CID 78881838) is 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine.
What is the SMILES notation for 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine?
The canonical SMILES for 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine is Cc1cc(CNCc2ccc(N3CCCCCC3)nc2)cc(C)c1OC(F)F.
What is the InChIKey of 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine?
The InChIKey is CQNMZWMIDIVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O/c1-16-11-19(12-17(2)21(16)28-22(23)24)14-25-13-18-7-8-20(26-15-18)27-9-5-3-4-6-10-27/h7-8,11-12,15,22,25H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine?
1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine has a molecular weight of 389.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(azepan-1-yl)-3-pyridinyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]methanamine is sourced from PubChem (CID 78881838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).