ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate

C16H23N3O4 — CID 59150729

IUPACethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(NC(=O)c2cccnc2OC)CC1
InChIInChI=1S/C16H23N3O4/c1-3-23-16(21)19-10-5-6-12(8-11-19)18-14(20)13-7-4-9-17-15(13)22-2/h4,7,9,12H,3,5-6,8,10-11H2,1-2H3,(H,18,20)
InChIKeyWEHAQRYRZCYHRN-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.83
Rot. Bonds4

About ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate

ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate (PubChem CID 59150729) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate
PubChem CID59150729
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nameethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(NC(=O)c2cccnc2OC)CC1
InChIInChI=1S/C16H23N3O4/c1-3-23-16(21)19-10-5-6-12(8-11-19)18-14(20)13-7-4-9-17-15(13)22-2/h4,7,9,12H,3,5-6,8,10-11H2,1-2H3,(H,18,20)
InChIKeyWEHAQRYRZCYHRN-UHFFFAOYSA-N
XLogP1.83
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-(2-methoxyethoxy)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47072487
ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 24654691
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
methyl 4-[(2-methoxypyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617208
ethyl (4R)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318452
prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 67149540
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[(2-amino-3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 110451817
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[(6-methoxypyridine-3-carbonyl)amino]piperidine-1-carboxylate
CID 31844781
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(2-methoxyethoxy)pyridine-3-carboxamide
CID 49072325
ethyl 4-[(4-methoxy-2,5-dimethylbenzoyl)amino]piperidine-1-carboxylate
CID 110761607

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate (CID 59150729) is ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate is CCOC(=O)N1CCCC(NC(=O)c2cccnc2OC)CC1.
What is the InChIKey of ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate?
The InChIKey is WEHAQRYRZCYHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-23-16(21)19-10-5-6-12(8-11-19)18-14(20)13-7-4-9-17-15(13)22-2/h4,7,9,12H,3,5-6,8,10-11H2,1-2H3,(H,18,20).
What are the key properties of ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate?
ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 59150729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).