(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide

C26H36N4O3 — CID 162362228

IUPAC(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide
SMILESC/C=C(\NC)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCCCC1
InChIInChI=1S/C26H36N4O3/c1-5-23(27-3)26(32)28-24(20-9-7-6-8-10-20)17-33-29-21-13-11-19(12-14-21)22-15-16-25(31)30(4)18(22)2/h5,11-16,20,24,27,29H,6-10,17H2,1-4H3,(H,28,32)/b23-5-/t24-/m1/s1
InChIKeyRCNAUGJTEPIAOK-ZFZHXRQHSA-N
MW452.60 g/mol
LogP3.89
Rot. Bonds9

About (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide

(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide (PubChem CID 162362228) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide
PubChem CID162362228
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide
SMILESC/C=C(\NC)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCCCC1
InChIInChI=1S/C26H36N4O3/c1-5-23(27-3)26(32)28-24(20-9-7-6-8-10-20)17-33-29-21-13-11-19(12-14-21)22-15-16-25(31)30(4)18(22)2/h5,11-16,20,24,27,29H,6-10,17H2,1-4H3,(H,28,32)/b23-5-/t24-/m1/s1
InChIKeyRCNAUGJTEPIAOK-ZFZHXRQHSA-N
XLogP3.89
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide?
The IUPAC name of (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide (CID 162362228) is (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide.
What is the SMILES notation for (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide?
The canonical SMILES for (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide is C/C=C(\NC)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCCCC1.
What is the InChIKey of (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide?
The InChIKey is RCNAUGJTEPIAOK-ZFZHXRQHSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-5-23(27-3)26(32)28-24(20-9-7-6-8-10-20)17-33-29-21-13-11-19(12-14-21)22-15-16-25(31)30(4)18(22)2/h5,11-16,20,24,27,29H,6-10,17H2,1-4H3,(H,28,32)/b23-5-/t24-/m1/s1.
What are the key properties of (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide?
(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide has a molecular weight of 452.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide is sourced from PubChem (CID 162362228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).