trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide

C15H17ClN4O — CID 175616914

IUPACtrans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide
SMILESC=N/C(Cl)=C\C(=N/C)NC(=O)[C@H]1C[C@@H]1c1cc(C)ccn1
InChIInChI=1S/C15H17ClN4O/c1-9-4-5-19-12(6-9)10-7-11(10)15(21)20-14(18-3)8-13(16)17-2/h4-6,8,10-11H,2,7H2,1,3H3,(H,18,20,21)/b13-8-/t10-,11-/m0/s1
InChIKeyXOIOGFBDWLHNDK-RITGAEKQSA-N
MW304.78 g/mol
LogP2.42
Rot. Bonds4

About trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 175616914) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide
PubChem CID175616914
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Nametrans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide
SMILESC=N/C(Cl)=C\C(=N/C)NC(=O)[C@H]1C[C@@H]1c1cc(C)ccn1
InChIInChI=1S/C15H17ClN4O/c1-9-4-5-19-12(6-9)10-7-11(10)15(21)20-14(18-3)8-13(16)17-2/h4-6,8,10-11H,2,7H2,1,3H3,(H,18,20,21)/b13-8-/t10-,11-/m0/s1
InChIKeyXOIOGFBDWLHNDK-RITGAEKQSA-N
XLogP2.42
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide (CID 175616914) is trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide is C=N/C(Cl)=C\C(=N/C)NC(=O)[C@H]1C[C@@H]1c1cc(C)ccn1.
What is the InChIKey of trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is XOIOGFBDWLHNDK-RITGAEKQSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-9-4-5-19-12(6-9)10-7-11(10)15(21)20-14(18-3)8-13(16)17-2/h4-6,8,10-11H,2,7H2,1,3H3,(H,18,20,21)/b13-8-/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]-2-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 175616914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).