(E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide

C17H30N2O — CID 143117781

IUPAC(E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide
SMILESC/C=C(C(=O)NC(C)C(C)(C)C)\C(C)=C(/C)N=C(C)C
InChIInChI=1S/C17H30N2O/c1-10-15(12(4)13(5)18-11(2)3)16(20)19-14(6)17(7,8)9/h10,14H,1-9H3,(H,19,20)/b13-12+,15-10+
InChIKeyMJCFITDVTJAAFT-BKTKXEPCSA-N
MW278.44 g/mol
LogP4.26
Rot. Bonds4

About (E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide

(E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide (PubChem CID 143117781) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is (E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide.

Molecular Properties

Compound Name(E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide
PubChem CID143117781
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name(E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide
SMILESC/C=C(C(=O)NC(C)C(C)(C)C)\C(C)=C(/C)N=C(C)C
InChIInChI=1S/C17H30N2O/c1-10-15(12(4)13(5)18-11(2)3)16(20)19-14(6)17(7,8)9/h10,14H,1-9H3,(H,19,20)/b13-12+,15-10+
InChIKeyMJCFITDVTJAAFT-BKTKXEPCSA-N
XLogP4.26
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide?
The IUPAC name of (E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide (CID 143117781) is (E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide.
What is the SMILES notation for (E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide?
The canonical SMILES for (E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide is C/C=C(C(=O)NC(C)C(C)(C)C)\C(C)=C(/C)N=C(C)C.
What is the InChIKey of (E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide?
The InChIKey is MJCFITDVTJAAFT-BKTKXEPCSA-N. The full InChI is InChI=1S/C17H30N2O/c1-10-15(12(4)13(5)18-11(2)3)16(20)19-14(6)17(7,8)9/h10,14H,1-9H3,(H,19,20)/b13-12+,15-10+.
What are the key properties of (E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide?
(E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide has a molecular weight of 278.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-N-(3,3-dimethylbutan-2-yl)-2-ethylidene-3-methyl-4-(propan-2-ylideneamino)pent-3-enamide is sourced from PubChem (CID 143117781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).