ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate

C17H18N2O4 — CID 32800817

IUPACethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)nc1
InChIInChI=1S/C17H18N2O4/c1-2-21-17(20)12-4-7-16(18-11-12)19-13-5-6-14-15(10-13)23-9-3-8-22-14/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyHJDHHAYXQINLIU-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.16
Rot. Bonds4

About ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate

ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate (PubChem CID 32800817) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate
PubChem CID32800817
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)nc1
InChIInChI=1S/C17H18N2O4/c1-2-21-17(20)12-4-7-16(18-11-12)19-13-5-6-14-15(10-13)23-9-3-8-22-14/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyHJDHHAYXQINLIU-UHFFFAOYSA-N
XLogP3.16
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxylate
CID 31535174
ethyl 6-(4-aminoanilino)pyridine-3-carboxylate
CID 63214956
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-pyridinyl]-4-methylbenzamide
CID 113021649
N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109164809
methyl N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-pyridinyl]carbamate
CID 113021680
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109154509
methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate
CID 167970549
ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate
CID 50812484
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109157207
ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906464
N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163651
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2791223

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate (CID 32800817) is ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate is CCOC(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)nc1.
What is the InChIKey of ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate?
The InChIKey is HJDHHAYXQINLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-21-17(20)12-4-7-16(18-11-12)19-13-5-6-14-15(10-13)23-9-3-8-22-14/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19).
What are the key properties of ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate?
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 32800817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).