2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide

C19H23N5O — CID 166734257

IUPAC2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide
SMILESC=C(C#N)N/C(=N\C)C(=O)Nc1cccnc1C1=CCC(C)(C)CC1
InChIInChI=1S/C19H23N5O/c1-13(12-20)23-17(21-4)18(25)24-15-6-5-11-22-16(15)14-7-9-19(2,3)10-8-14/h5-7,11H,1,8-10H2,2-4H3,(H,21,23)(H,24,25)
InChIKeyAEQRUJHDBVBSCW-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.27
Rot. Bonds3

About 2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide

2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide (PubChem CID 166734257) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide.

Molecular Properties

Compound Name2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide
PubChem CID166734257
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide
SMILESC=C(C#N)N/C(=N\C)C(=O)Nc1cccnc1C1=CCC(C)(C)CC1
InChIInChI=1S/C19H23N5O/c1-13(12-20)23-17(21-4)18(25)24-15-6-5-11-22-16(15)14-7-9-19(2,3)10-8-14/h5-7,11H,1,8-10H2,2-4H3,(H,21,23)(H,24,25)
InChIKeyAEQRUJHDBVBSCW-UHFFFAOYSA-N
XLogP3.27
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide?
The IUPAC name of 2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide (CID 166734257) is 2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide.
What is the SMILES notation for 2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide?
The canonical SMILES for 2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide is C=C(C#N)N/C(=N\C)C(=O)Nc1cccnc1C1=CCC(C)(C)CC1.
What is the InChIKey of 2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide?
The InChIKey is AEQRUJHDBVBSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-13(12-20)23-17(21-4)18(25)24-15-6-5-11-22-16(15)14-7-9-19(2,3)10-8-14/h5-7,11H,1,8-10H2,2-4H3,(H,21,23)(H,24,25).
What are the key properties of 2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide?
2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide has a molecular weight of 337.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanoethenylamino)-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-2-methyliminoacetamide is sourced from PubChem (CID 166734257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).