(2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide

C20H31NO — CID 143246576

IUPAC(2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide
SMILESC=C(C)/C(C(=O)NCC)=C(\C1=C(C)CC(C)(C)CC1)C1CC1
InChIInChI=1S/C20H31NO/c1-7-21-19(22)17(13(2)3)18(15-8-9-15)16-10-11-20(5,6)12-14(16)4/h15H,2,7-12H2,1,3-6H3,(H,21,22)/b18-17+
InChIKeyIATGPHKHGGRGLZ-ISLYRVAYSA-N
MW301.47 g/mol
LogP4.93
Rot. Bonds5

About (2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide

(2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide (PubChem CID 143246576) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide.

Molecular Properties

Compound Name(2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide
PubChem CID143246576
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide
SMILESC=C(C)/C(C(=O)NCC)=C(\C1=C(C)CC(C)(C)CC1)C1CC1
InChIInChI=1S/C20H31NO/c1-7-21-19(22)17(13(2)3)18(15-8-9-15)16-10-11-20(5,6)12-14(16)4/h15H,2,7-12H2,1,3-6H3,(H,21,22)/b18-17+
InChIKeyIATGPHKHGGRGLZ-ISLYRVAYSA-N
XLogP4.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-Ethylretinamide
CID 5288173
(2E,4E,6E,8E)-N-cyclopropyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 56669812
(2e,4e,6e,8e)-N-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide
CID 9982809
(2E,4E,6E,8E)-N-(3,3-dimethylbutyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 56676629
(2E,4E,6E,8E)-N-(cyclopropylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 56679962
Retinamide, N-ethyl-, 13-cis-
CID 6437852
(2E,4E)-N-ethyl-3,7,11,11-tetramethyldodeca-2,4-dienamide
CID 44284058
N-(Butyl)retinamide
CID 6505800
N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 4361
(2e,4e,6e,8e)-N-(6-aminohexyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide
CID 139030801
13-cis-N-(Butyl)retinamide
CID 56841531
15-(Butylamino)retinal
CID 150730

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide?
The IUPAC name of (2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide (CID 143246576) is (2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide.
What is the SMILES notation for (2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide?
The canonical SMILES for (2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide is C=C(C)/C(C(=O)NCC)=C(\C1=C(C)CC(C)(C)CC1)C1CC1.
What is the InChIKey of (2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide?
The InChIKey is IATGPHKHGGRGLZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H31NO/c1-7-21-19(22)17(13(2)3)18(15-8-9-15)16-10-11-20(5,6)12-14(16)4/h15H,2,7-12H2,1,3-6H3,(H,21,22)/b18-17+.
What are the key properties of (2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide?
(2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide has a molecular weight of 301.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide is sourced from PubChem (CID 143246576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).