N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

C25H25ClN4O4 — CID 166630047

IUPACN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)nc1
InChIInChI=1S/C25H25ClN4O4/c1-16(31)28-10-9-27-14-17-5-8-23(29-15-17)30-25(32)20-4-2-3-19(24(20)26)18-6-7-21-22(13-18)34-12-11-33-21/h2-8,13,15,27H,9-12,14H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyGRNZVMQBWIGWNQ-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.65
Rot. Bonds8

About N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 166630047) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
PubChem CID166630047
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)nc1
InChIInChI=1S/C25H25ClN4O4/c1-16(31)28-10-9-27-14-17-5-8-23(29-15-17)30-25(32)20-4-2-3-19(24(20)26)18-6-7-21-22(13-18)34-12-11-33-21/h2-8,13,15,27H,9-12,14H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyGRNZVMQBWIGWNQ-UHFFFAOYSA-N
XLogP3.65
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (CID 166630047) is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)nc1.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is GRNZVMQBWIGWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-16(31)28-10-9-27-14-17-5-8-23(29-15-17)30-25(32)20-4-2-3-19(24(20)26)18-6-7-21-22(13-18)34-12-11-33-21/h2-8,13,15,27H,9-12,14H2,1H3,(H,28,31)(H,29,30,32).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 480.95 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 166630047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).