N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide

C19H25N3O — CID 7860603

IUPACN-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide
SMILESCC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\NC(=O)c1ccncc1
InChIInChI=1S/C19H25N3O/c1-14-6-5-11-19(3,4)17(14)8-7-15(2)21-22-18(23)16-9-12-20-13-10-16/h6-10,12-13,17H,5,11H2,1-4H3,(H,22,23)/b8-7+,21-15-/t17-/m0/s1
InChIKeyCPGXRADLCQBPSJ-URIMSDHBSA-N
MW311.43 g/mol
LogP4.13
Rot. Bonds4

About N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide

N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 7860603) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID7860603
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC NameN-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide
SMILESCC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\NC(=O)c1ccncc1
InChIInChI=1S/C19H25N3O/c1-14-6-5-11-19(3,4)17(14)8-7-15(2)21-22-18(23)16-9-12-20-13-10-16/h6-10,12-13,17H,5,11H2,1-4H3,(H,22,23)/b8-7+,21-15-/t17-/m0/s1
InChIKeyCPGXRADLCQBPSJ-URIMSDHBSA-N
XLogP4.13
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide (CID 7860603) is N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide is CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\NC(=O)c1ccncc1.
What is the InChIKey of N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is CPGXRADLCQBPSJ-URIMSDHBSA-N. The full InChI is InChI=1S/C19H25N3O/c1-14-6-5-11-19(3,4)17(14)8-7-15(2)21-22-18(23)16-9-12-20-13-10-16/h6-10,12-13,17H,5,11H2,1-4H3,(H,22,23)/b8-7+,21-15-/t17-/m0/s1.
What are the key properties of N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide?
N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 7860603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).