ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate

C17H22ClN3O2 — CID 164589724

IUPACethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate
SMILESCCOC(=O)C12CC3CC(CC(Nc4ccc(Cl)nn4)(C3)C1)C2
InChIInChI=1S/C17H22ClN3O2/c1-2-23-15(22)16-6-11-5-12(7-16)9-17(8-11,10-16)19-14-4-3-13(18)20-21-14/h3-4,11-12H,2,5-10H2,1H3,(H,19,21)
InChIKeyHCVDPIQNMWFITO-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.44
Rot. Bonds4

About ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate

ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate (PubChem CID 164589724) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate
PubChem CID164589724
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Nameethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate
SMILESCCOC(=O)C12CC3CC(CC(Nc4ccc(Cl)nn4)(C3)C1)C2
InChIInChI=1S/C17H22ClN3O2/c1-2-23-15(22)16-6-11-5-12(7-16)9-17(8-11,10-16)19-14-4-3-13(18)20-21-14/h3-4,11-12H,2,5-10H2,1H3,(H,19,21)
InChIKeyHCVDPIQNMWFITO-UHFFFAOYSA-N
XLogP3.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyladamantane-1-carboxylate
CID 91035381
2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29246551
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98365525
ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate
CID 98301742
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471
methyl 3-(1,2,5-thiadiazol-3-ylmethylamino)adamantane-1-carboxylate
CID 136571900
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3908266
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 3298477
1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate
CID 18164527
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98294656

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate?
The IUPAC name of ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate (CID 164589724) is ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate?
The canonical SMILES for ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate is CCOC(=O)C12CC3CC(CC(Nc4ccc(Cl)nn4)(C3)C1)C2.
What is the InChIKey of ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate?
The InChIKey is HCVDPIQNMWFITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-2-23-15(22)16-6-11-5-12(7-16)9-17(8-11,10-16)19-14-4-3-13(18)20-21-14/h3-4,11-12H,2,5-10H2,1H3,(H,19,21).
What are the key properties of ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate?
ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate has a molecular weight of 335.84 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-chloropyridazin-3-yl)amino]adamantane-1-carboxylate is sourced from PubChem (CID 164589724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).