5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile

C30H27ClN4O3 — CID 166973607

About 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile

5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 166973607) has the molecular formula C30H27ClN4O3 and a molecular weight of 527.02 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 166973607
• Molecular Formula: C30H27ClN4O3
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.18
• IUPAC Name: 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(CNc2cc(OCc3cncc(C#N)c3)c(CN)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H27ClN4O3/c1-19-23(3-2-4-25(19)22-5-6-28-30(11-22)37-8-7-36-28)17-35-27-12-29(24(14-33)10-26(27)31)38-18-21-9-20(13-32)15-34-16-21/h2-6,9-12,15-16,35H,7-8,14,17-18,33H2,1H3
• InChIKey: ZUVLRXYYOJTXIN-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile (CID 166973607) is 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(CNc2cc(OCc3cncc(C#N)c3)c(CN)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is ZUVLRXYYOJTXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O3/c1-19-23(3-2-4-25(19)22-5-6-28-30(11-22)37-8-7-36-28)17-35-27-12-29(24(14-33)10-26(27)31)38-18-21-9-20(13-32)15-34-16-21/h2-6,9-12,15-16,35H,7-8,14,17-18,33H2,1H3.

What are the key properties of 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 527.02 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166973607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).