2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide

C26H36N4O4 — CID 44579229

IUPAC2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide
SMILESCCCCOc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C26H36N4O4/c1-2-3-18-32-26-22(8-6-11-28-26)25(31)27-12-15-29-13-7-14-30(17-16-29)19-21-20-33-23-9-4-5-10-24(23)34-21/h4-6,8-11,21H,2-3,7,12-20H2,1H3,(H,27,31)
InChIKeyOYOGQACTFBHTOD-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.84
Rot. Bonds10

About 2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide

2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide (PubChem CID 44579229) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide
PubChem CID44579229
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide
SMILESCCCCOc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C26H36N4O4/c1-2-3-18-32-26-22(8-6-11-28-26)25(31)27-12-15-29-13-7-14-30(17-16-29)19-21-20-33-23-9-4-5-10-24(23)34-21/h4-6,8-11,21H,2-3,7,12-20H2,1H3,(H,27,31)
InChIKeyOYOGQACTFBHTOD-UHFFFAOYSA-N
XLogP2.84
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide (CID 44579229) is 2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide is CCCCOc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of 2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is OYOGQACTFBHTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-2-3-18-32-26-22(8-6-11-28-26)25(31)27-12-15-29-13-7-14-30(17-16-29)19-21-20-33-23-9-4-5-10-24(23)34-21/h4-6,8-11,21H,2-3,7,12-20H2,1H3,(H,27,31).
What are the key properties of 2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 44579229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).