N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline

C26H29N3O2 — CID 176689517

IUPACN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline
SMILESc1ccc(N(Cc2ccnc(N3CCCCCC3)c2)Cc2cccc3c2OCO3)cc1
InChIInChI=1S/C26H29N3O2/c1-2-7-16-28(15-6-1)25-17-21(13-14-27-25)18-29(23-10-4-3-5-11-23)19-22-9-8-12-24-26(22)31-20-30-24/h3-5,8-14,17H,1-2,6-7,15-16,18-20H2
InChIKeyAHFXJQYQVYKHRK-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.40
Rot. Bonds6

About N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline (PubChem CID 176689517) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline
PubChem CID176689517
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline
SMILESc1ccc(N(Cc2ccnc(N3CCCCCC3)c2)Cc2cccc3c2OCO3)cc1
InChIInChI=1S/C26H29N3O2/c1-2-7-16-28(15-6-1)25-17-21(13-14-27-25)18-29(23-10-4-3-5-11-23)19-22-9-8-12-24-26(22)31-20-30-24/h3-5,8-14,17H,1-2,6-7,15-16,18-20H2
InChIKeyAHFXJQYQVYKHRK-UHFFFAOYSA-N
XLogP5.40
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 163366991
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine
CID 163366686
N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine
CID 163366697
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-methylphenyl)methyl]methanamine
CID 163367035
2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110854804
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
CID 47052497
1-(2-piperidin-1-yl-4-pyridinyl)propan-2-one
CID 83888257
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1H-indol-4-ylmethyl)methanamine
CID 119125461
N-benzyl-N-ethyl-4-piperidin-1-ylpyrimidin-2-amine
CID 112884459
1-[2-(azocan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 62280361
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111805510
2-amino-2-phenyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]acetamide
CID 119841340

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline?
The IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline (CID 176689517) is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline.
What is the SMILES notation for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline?
The canonical SMILES for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline is c1ccc(N(Cc2ccnc(N3CCCCCC3)c2)Cc2cccc3c2OCO3)cc1.
What is the InChIKey of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline?
The InChIKey is AHFXJQYQVYKHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-2-7-16-28(15-6-1)25-17-21(13-14-27-25)18-29(23-10-4-3-5-11-23)19-22-9-8-12-24-26(22)31-20-30-24/h3-5,8-14,17H,1-2,6-7,15-16,18-20H2.
What are the key properties of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline?
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline has a molecular weight of 415.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline is sourced from PubChem (CID 176689517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).