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

C26H36N4O4 — CID 44579230

IUPAC6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide
SMILESCCCCOc1cccc(C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)n1
InChIInChI=1S/C26H36N4O4/c1-2-3-18-32-25-11-6-8-22(28-25)26(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)
InChIKeyRVIXAJHMKWFIKC-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.84
Rot. Bonds10

About 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide

6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide (PubChem CID 44579230) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide
PubChem CID44579230
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide
SMILESCCCCOc1cccc(C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)n1
InChIInChI=1S/C26H36N4O4/c1-2-3-18-32-25-11-6-8-22(28-25)26(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)
InChIKeyRVIXAJHMKWFIKC-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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Related Compounds

2-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)nicotinamide
CID 44579229
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-2-pyrrolecarboxamide
CID 25161990
N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)nicotinamide
CID 44579231
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CID 136542362
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CID 164634777
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1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide
CID 175431091
N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxypyridine-2-carboxamide
CID 117086070
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CID 53464528
N-[2-(3-fluorophenoxy)ethyl]-6-methoxy-N-methylpyridine-2-carboxamide
CID 71974522
1,5-anhydro-2,4-dideoxy-3-O-(4-fluorophenyl)-4-({[6-(methoxymethyl)pyridin-2-yl]carbonyl}amino)-D-erythro-pentitol
CID 91761207

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide?
The IUPAC name of 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide (CID 44579230) is 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide is CCCCOc1cccc(C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)n1.
What is the InChIKey of 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide?
The InChIKey is RVIXAJHMKWFIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-2-3-18-32-25-11-6-8-22(28-25)26(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 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide?
6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-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 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 44579230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).