6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide

C19H22ClN3O3 — CID 133435953

IUPAC6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCOCCNC(=O)c1ccc(NC2CCCOc3c(Cl)cccc32)nc1
InChIInChI=1S/C19H22ClN3O3/c1-25-11-9-21-19(24)13-7-8-17(22-12-13)23-16-6-3-10-26-18-14(16)4-2-5-15(18)20/h2,4-5,7-8,12,16H,3,6,9-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyBATZDMIZMLJYMV-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.44
Rot. Bonds6

About 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide

6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide (PubChem CID 133435953) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
PubChem CID133435953
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCOCCNC(=O)c1ccc(NC2CCCOc3c(Cl)cccc32)nc1
InChIInChI=1S/C19H22ClN3O3/c1-25-11-9-21-19(24)13-7-8-17(22-12-13)23-16-6-3-10-26-18-14(16)4-2-5-15(18)20/h2,4-5,7-8,12,16H,3,6,9-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyBATZDMIZMLJYMV-UHFFFAOYSA-N
XLogP3.44
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 133495372
6-(2,6-dichloroanilino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109153423
6-(cycloheptylamino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109153322
6-[2,6-di(propan-2-yl)anilino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109153085
6-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109153089
N-(2-methoxyethyl)-6-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 109153038
N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine
CID 133436007
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
N-(2-methoxyethyl)-6-(pyridin-2-ylmethylamino)pyridine-3-carboxamide
CID 109152998
6-[(1-hydroxycyclohexyl)methylamino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 133447591
6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 95614167
6-[4-(dimethylamino)anilino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109153070

Frequently Asked Questions

What is the IUPAC name of 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide (CID 133435953) is 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide is COCCNC(=O)c1ccc(NC2CCCOc3c(Cl)cccc32)nc1.
What is the InChIKey of 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide?
The InChIKey is BATZDMIZMLJYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-25-11-9-21-19(24)13-7-8-17(22-12-13)23-16-6-3-10-26-18-14(16)4-2-5-15(18)20/h2,4-5,7-8,12,16H,3,6,9-11H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide?
6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide has a molecular weight of 375.86 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 133435953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).