N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine

C17H22N4O — CID 9121737

IUPACN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine
SMILESCc1cc(/C=N\Nc2ccccn2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H22N4O/c1-13-10-15(11-19-20-17-7-3-4-8-18-17)14(2)21(13)12-16-6-5-9-22-16/h3-4,7-8,10-11,16H,5-6,9,12H2,1-2H3,(H,18,20)/b19-11-/t16-/m0/s1
InChIKeyBGNKDMKLKLIOOH-YLRSXTQRSA-N
MW298.39 g/mol
LogP3.12
Rot. Bonds5

About N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine

N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine (PubChem CID 9121737) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine
PubChem CID9121737
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine
SMILESCc1cc(/C=N\Nc2ccccn2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H22N4O/c1-13-10-15(11-19-20-17-7-3-4-8-18-17)14(2)21(13)12-16-6-5-9-22-16/h3-4,7-8,10-11,16H,5-6,9,12H2,1-2H3,(H,18,20)/b19-11-/t16-/m0/s1
InChIKeyBGNKDMKLKLIOOH-YLRSXTQRSA-N
XLogP3.12
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013563
2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide
CID 9016474
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]cyclopropanecarboxamide
CID 9234360
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073392
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073398
(Z)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9014422
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 9077032
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121322
N'-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179995
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464403
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 9217087
2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide
CID 9317188

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine (CID 9121737) is N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine is Cc1cc(/C=N\Nc2ccccn2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine?
The InChIKey is BGNKDMKLKLIOOH-YLRSXTQRSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-10-15(11-19-20-17-7-3-4-8-18-17)14(2)21(13)12-16-6-5-9-22-16/h3-4,7-8,10-11,16H,5-6,9,12H2,1-2H3,(H,18,20)/b19-11-/t16-/m0/s1.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine?
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine has a molecular weight of 298.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine is sourced from PubChem (CID 9121737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).