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

C22H28N4O3 — CID 44579231

IUPACN-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1
InChIInChI=1S/C22H28N4O3/c27-22(18-5-3-8-23-15-18)24-9-12-25-10-4-11-26(14-13-25)16-19-17-28-20-6-1-2-7-21(20)29-19/h1-3,5-8,15,19H,4,9-14,16-17H2,(H,24,27)
InChIKeyPOCXNIFHHUXWMU-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.66
Rot. Bonds6

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

N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide (PubChem CID 44579231) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide
PubChem CID44579231
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1
InChIInChI=1S/C22H28N4O3/c27-22(18-5-3-8-23-15-18)24-9-12-25-10-4-11-26(14-13-25)16-19-17-28-20-6-1-2-7-21(20)29-19/h1-3,5-8,15,19H,4,9-14,16-17H2,(H,24,27)
InChIKeyPOCXNIFHHUXWMU-UHFFFAOYSA-N
XLogP1.66
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10524875
(S)-N-{2-[4-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-[1,4]diazepan-1-yl]-ethyl}-2-phenoxy-nicotinamide
CID 25110718
2-(3-cyanophenoxy)-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)nicotinamide
CID 44579187
2-(tert-butylamino)-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)nicotinamide
CID 44579228
2-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)nicotinamide
CID 44579229
6-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)picolinamide
CID 44579230
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide
CID 44586124
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-phenoxypyridine-3-carboxamide
CID 44586133
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide
CID 44586178
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenoxy)pyridine-3-carboxamide
CID 44586179
N-[3-(2-p-Tolyloxy-acetylamino)-propyl]-nicotinamide
CID 2988570
N-{2-[2-(4-Methoxy-phenoxy)-acetylamino]-ethyl}-nicotinamide
CID 2991541

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide (CID 44579231) is 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 N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide is O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1.
What is the InChIKey of N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is POCXNIFHHUXWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-22(18-5-3-8-23-15-18)24-9-12-25-10-4-11-26(14-13-25)16-19-17-28-20-6-1-2-7-21(20)29-19/h1-3,5-8,15,19H,4,9-14,16-17H2,(H,24,27).
What are the key properties of N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
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 396.49 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 44579231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).