N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide

C34H36ClN3O6 — CID 144947302

About N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide

N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide (PubChem CID 144947302) has the molecular formula C34H36ClN3O6 and a molecular weight of 618.13 g/mol. Its IUPAC name is N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide
• PubChem CID: 144947302
• Molecular Formula: C34H36ClN3O6
• Molecular Weight: 618.13 g/mol
• Exact Mass: 617.23
• IUPAC Name: N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)c(Cl)cc2CNC(C)CO)ccn1
• InChI: InChI=1S/C34H36ClN3O6/c1-21(18-39)37-17-27-14-29(35)32(16-31(27)43-19-24-9-10-36-34(13-24)38-23(3)40)44-20-26-5-4-6-28(22(26)2)25-7-8-30-33(15-25)42-12-11-41-30/h4-10,13-16,21,37,39H,11-12,17-20H2,1-3H3,(H,36,38,40)
• InChIKey: TZKUZEQIQVRAGU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 111.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.13
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide (CID 144947302) is N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)c(Cl)cc2CNC(C)CO)ccn1.

What is the InChIKey of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide?

The InChIKey is TZKUZEQIQVRAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O6/c1-21(18-39)37-17-27-14-29(35)32(16-31(27)43-19-24-9-10-36-34(13-24)38-23(3)40)44-20-26-5-4-6-28(22(26)2)25-7-8-30-33(15-25)42-12-11-41-30/h4-10,13-16,21,37,39H,11-12,17-20H2,1-3H3,(H,36,38,40).

What are the key properties of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide?

N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide has a molecular weight of 618.13 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 144947302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).