6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine

C18H22N4O2 — CID 67519518

IUPAC6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine
SMILESNc1ccc(N2CCCN(Cc3cccc4c3OCO4)CC2)nc1
InChIInChI=1S/C18H22N4O2/c19-15-5-6-17(20-11-15)22-8-2-7-21(9-10-22)12-14-3-1-4-16-18(14)24-13-23-16/h1,3-6,11H,2,7-10,12-13,19H2
InChIKeyZLNFVXVNNUQCGD-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.10
Rot. Bonds3

About 6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine

6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine (PubChem CID 67519518) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine
PubChem CID67519518
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine
SMILESNc1ccc(N2CCCN(Cc3cccc4c3OCO4)CC2)nc1
InChIInChI=1S/C18H22N4O2/c19-15-5-6-17(20-11-15)22-8-2-7-21(9-10-22)12-14-3-1-4-16-18(14)24-13-23-16/h1,3-6,11H,2,7-10,12-13,19H2
InChIKeyZLNFVXVNNUQCGD-UHFFFAOYSA-N
XLogP2.10
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridin-3-amine
CID 67519532
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 9161682
6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine
CID 67519428
1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium
CID 176689465
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419
6-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 112640956
1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methoxyphenyl)piperazine
CID 4992251
1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55004594
6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 141124570
2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110854804
1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 59465180
6-[4-(oxan-2-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 43591958

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine?
The IUPAC name of 6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine (CID 67519518) is 6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine is Nc1ccc(N2CCCN(Cc3cccc4c3OCO4)CC2)nc1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine?
The InChIKey is ZLNFVXVNNUQCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-15-5-6-17(20-11-15)22-8-2-7-21(9-10-22)12-14-3-1-4-16-18(14)24-13-23-16/h1,3-6,11H,2,7-10,12-13,19H2.
What are the key properties of 6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine?
6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine has a molecular weight of 326.40 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine is sourced from PubChem (CID 67519518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).