N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide

C18H22N4O — CID 123220721

IUPACN-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide
SMILESC=C(/N=C(\C)c1ncn2ccccc12)C(=C)C(=O)NC(C)(C)C
InChIInChI=1S/C18H22N4O/c1-12(17(23)21-18(4,5)6)13(2)20-14(3)16-15-9-7-8-10-22(15)11-19-16/h7-11H,1-2H2,3-6H3,(H,21,23)/b20-14+
InChIKeyLXHCTLNGSLRPRT-XSFVSMFZSA-N
MW310.40 g/mol
LogP3.13
Rot. Bonds4

About N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide

N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide (PubChem CID 123220721) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide.

Molecular Properties

Compound NameN-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide
PubChem CID123220721
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide
SMILESC=C(/N=C(\C)c1ncn2ccccc12)C(=C)C(=O)NC(C)(C)C
InChIInChI=1S/C18H22N4O/c1-12(17(23)21-18(4,5)6)13(2)20-14(3)16-15-9-7-8-10-22(15)11-19-16/h7-11H,1-2H2,3-6H3,(H,21,23)/b20-14+
InChIKeyLXHCTLNGSLRPRT-XSFVSMFZSA-N
XLogP3.13
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide?
The IUPAC name of N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide (CID 123220721) is N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide.
What is the SMILES notation for N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide?
The canonical SMILES for N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide is C=C(/N=C(\C)c1ncn2ccccc12)C(=C)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide?
The InChIKey is LXHCTLNGSLRPRT-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12(17(23)21-18(4,5)6)13(2)20-14(3)16-15-9-7-8-10-22(15)11-19-16/h7-11H,1-2H2,3-6H3,(H,21,23)/b20-14+.
What are the key properties of N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide?
N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide has a molecular weight of 310.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(1-imidazo[1,5-a]pyridin-1-ylethylideneamino)-2-methylidenebut-3-enamide is sourced from PubChem (CID 123220721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).