[5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone

C18H22ClN5O — CID 134547318

IUPAC[5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone
SMILES[H]/N=C(C1=C(N)CN(C(=O)c2ccc(C)cc2Cl)C(C)C1)\C(N)=C\C=N\[H]
InChIInChI=1S/C18H22ClN5O/c1-10-3-4-12(14(19)7-10)18(25)24-9-16(22)13(8-11(24)2)17(23)15(21)5-6-20/h3-7,11,20,23H,8-9,21-22H2,1-2H3/b15-5-,20-6+,23-17-
InChIKeyZUSNOAAUNSBEFA-LWUUNUCNSA-N
MW359.86 g/mol
LogP2.61
Rot. Bonds4

About [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone

[5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone (PubChem CID 134547318) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone
PubChem CID134547318
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name[5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone
SMILES[H]/N=C(C1=C(N)CN(C(=O)c2ccc(C)cc2Cl)C(C)C1)\C(N)=C\C=N\[H]
InChIInChI=1S/C18H22ClN5O/c1-10-3-4-12(14(19)7-10)18(25)24-9-16(22)13(8-11(24)2)17(23)15(21)5-6-20/h3-7,11,20,23H,8-9,21-22H2,1-2H3/b15-5-,20-6+,23-17-
InChIKeyZUSNOAAUNSBEFA-LWUUNUCNSA-N
XLogP2.61
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone with MolForge

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Related Compounds

1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine
CID 145012522
(2-chloro-4-methylphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 885739
(2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
CID 100628404
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
(4-amino-2-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 119781055
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
CID 106860424
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862126
[2-(aminomethyl)-6-methylpiperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862177
1-[1-(2-chloro-4-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 106861332
1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
CID 106861309
(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

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone?
The IUPAC name of [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone (CID 134547318) is [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone.
What is the SMILES notation for [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone?
The canonical SMILES for [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone is [H]/N=C(C1=C(N)CN(C(=O)c2ccc(C)cc2Cl)C(C)C1)\C(N)=C\C=N\[H].
What is the InChIKey of [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone?
The InChIKey is ZUSNOAAUNSBEFA-LWUUNUCNSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-10-3-4-12(14(19)7-10)18(25)24-9-16(22)13(8-11(24)2)17(23)15(21)5-6-20/h3-7,11,20,23H,8-9,21-22H2,1-2H3/b15-5-,20-6+,23-17-.
What are the key properties of [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone?
[5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone has a molecular weight of 359.86 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone is sourced from PubChem (CID 134547318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).