(2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide

C21H31NO — CID 143246784

IUPAC(2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide
SMILESC=C1CC(C)(C)CC(C)=C1/C(=C(\C(=C)C)C(=O)NCC)C1CC1
InChIInChI=1S/C21H31NO/c1-8-22-20(23)17(13(2)3)19(16-9-10-16)18-14(4)11-21(6,7)12-15(18)5/h16H,2,4,8-12H2,1,3,5-7H3,(H,22,23)/b19-17+
InChIKeyDRBKECITYJJCSN-HTXNQAPBSA-N
MW313.49 g/mol
LogP5.10
Rot. Bonds5

About (2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide

(2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide (PubChem CID 143246784) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide.

Molecular Properties

Compound Name(2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide
PubChem CID143246784
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide
SMILESC=C1CC(C)(C)CC(C)=C1/C(=C(\C(=C)C)C(=O)NCC)C1CC1
InChIInChI=1S/C21H31NO/c1-8-22-20(23)17(13(2)3)19(16-9-10-16)18-14(4)11-21(6,7)12-15(18)5/h16H,2,4,8-12H2,1,3,5-7H3,(H,22,23)/b19-17+
InChIKeyDRBKECITYJJCSN-HTXNQAPBSA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.10
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-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide?
The IUPAC name of (2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide (CID 143246784) is (2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide.
What is the SMILES notation for (2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide?
The canonical SMILES for (2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide is C=C1CC(C)(C)CC(C)=C1/C(=C(\C(=C)C)C(=O)NCC)C1CC1.
What is the InChIKey of (2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide?
The InChIKey is DRBKECITYJJCSN-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H31NO/c1-8-22-20(23)17(13(2)3)19(16-9-10-16)18-14(4)11-21(6,7)12-15(18)5/h16H,2,4,8-12H2,1,3,5-7H3,(H,22,23)/b19-17+.
What are the key properties of (2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide?
(2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide has a molecular weight of 313.49 g/mol, XLogP of 5.10, 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-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide is sourced from PubChem (CID 143246784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).