(2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene

C21H28Cl2N4O — CID 155731976

IUPAC(2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene
SMILESCc1ccc(Cl)c(Cl)c1.[H]/N=C(C(=C)C)/C(=N\CC)C1=C(N)C[C@@H](C)N(C=O)C1
InChIInChI=1S/C14H22N4O.C7H6Cl2/c1-5-17-14(13(16)9(2)3)11-7-18(8-19)10(4)6-12(11)15;1-5-2-3-6(8)7(9)4-5/h8,10,16H,2,5-7,15H2,1,3-4H3;2-4H,1H3/b16-13+,17-14-;/t10-;/m1./s1
InChIKeyZWMKNWFIXRFUEF-RCGXZGLXSA-N
MW423.39 g/mol
LogP4.81
Rot. Bonds5

About (2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene

(2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene (PubChem CID 155731976) has the molecular formula C21H28Cl2N4O and a molecular weight of 423.39 g/mol. Its IUPAC name is (2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene.

Molecular Properties

Compound Name(2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene
PubChem CID155731976
Molecular FormulaC21H28Cl2N4O
Molecular Weight423.39 g/mol
Exact Mass422.16
IUPAC Name(2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene
SMILESCc1ccc(Cl)c(Cl)c1.[H]/N=C(C(=C)C)/C(=N\CC)C1=C(N)C[C@@H](C)N(C=O)C1
InChIInChI=1S/C14H22N4O.C7H6Cl2/c1-5-17-14(13(16)9(2)3)11-7-18(8-19)10(4)6-12(11)15;1-5-2-3-6(8)7(9)4-5/h8,10,16H,2,5-7,15H2,1,3-4H3;2-4H,1H3/b16-13+,17-14-;/t10-;/m1./s1
InChIKeyZWMKNWFIXRFUEF-RCGXZGLXSA-N
XLogP4.81
TPSA82.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene?
The IUPAC name of (2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene (CID 155731976) is (2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene.
What is the SMILES notation for (2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene?
The canonical SMILES for (2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene is Cc1ccc(Cl)c(Cl)c1.[H]/N=C(C(=C)C)/C(=N\CC)C1=C(N)C[C@@H](C)N(C=O)C1.
What is the InChIKey of (2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene?
The InChIKey is ZWMKNWFIXRFUEF-RCGXZGLXSA-N. The full InChI is InChI=1S/C14H22N4O.C7H6Cl2/c1-5-17-14(13(16)9(2)3)11-7-18(8-19)10(4)6-12(11)15;1-5-2-3-6(8)7(9)4-5/h8,10,16H,2,5-7,15H2,1,3-4H3;2-4H,1H3/b16-13+,17-14-;/t10-;/m1./s1.
What are the key properties of (2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene?
(2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene has a molecular weight of 423.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-5-[N-ethyl-C-(2-methylprop-2-enimidoyl)carbonimidoyl]-2-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,2-dichloro-4-methylbenzene is sourced from PubChem (CID 155731976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).