N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide

C32H36F2N4O7 — CID 162624850

IUPACN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCOCCN)c1
InChIInChI=1S/C32H36F2N4O7/c1-21-5-8-27(38-30(40)31(9-10-31)24-6-7-25-26(20-24)45-32(33,34)44-25)37-28(21)22-3-2-4-23(19-22)29(39)36-12-14-42-16-18-43-17-15-41-13-11-35/h2-8,19-20H,9-18,35H2,1H3,(H,36,39)(H,37,38,40)
InChIKeyOKXNVFNLJTXJDR-UHFFFAOYSA-N
MW626.66 g/mol
LogP3.79
Rot. Bonds16

About N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (PubChem CID 162624850) has the molecular formula C32H36F2N4O7 and a molecular weight of 626.66 g/mol. Its IUPAC name is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
PubChem CID162624850
Molecular FormulaC32H36F2N4O7
Molecular Weight626.66 g/mol
Exact Mass626.26
IUPAC NameN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCOCCN)c1
InChIInChI=1S/C32H36F2N4O7/c1-21-5-8-27(38-30(40)31(9-10-31)24-6-7-25-26(20-24)45-32(33,34)44-25)37-28(21)22-3-2-4-23(19-22)29(39)36-12-14-42-16-18-43-17-15-41-13-11-35/h2-8,19-20H,9-18,35H2,1H3,(H,36,39)(H,37,38,40)
InChIKeyOKXNVFNLJTXJDR-UHFFFAOYSA-N
XLogP3.79
TPSA143.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.66
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (CID 162624850) is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.
What is the SMILES notation for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The canonical SMILES for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCOCCN)c1.
What is the InChIKey of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The InChIKey is OKXNVFNLJTXJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O7/c1-21-5-8-27(38-30(40)31(9-10-31)24-6-7-25-26(20-24)45-32(33,34)44-25)37-28(21)22-3-2-4-23(19-22)29(39)36-12-14-42-16-18-43-17-15-41-13-11-35/h2-8,19-20H,9-18,35H2,1H3,(H,36,39)(H,37,38,40).
What are the key properties of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide has a molecular weight of 626.66 g/mol, XLogP of 3.79, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 162624850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).