(2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide

C24H45N3O — CID 71188532

IUPAC(2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide
SMILESCCCCCCNC(=O)/C(N)=C1\C=C(N(CCC(C)C)CCC(C)C)CCC1
InChIInChI=1S/C24H45N3O/c1-6-7-8-9-15-26-24(28)23(25)21-11-10-12-22(18-21)27(16-13-19(2)3)17-14-20(4)5/h18-20H,6-17,25H2,1-5H3,(H,26,28)/b23-21+
InChIKeyYSRRBQCEIOSFFM-XTQSDGFTSA-N
MW391.64 g/mol
LogP5.36
Rot. Bonds13

About (2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide

(2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide (PubChem CID 71188532) has the molecular formula C24H45N3O and a molecular weight of 391.64 g/mol. Its IUPAC name is (2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide.

Molecular Properties

Compound Name(2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide
PubChem CID71188532
Molecular FormulaC24H45N3O
Molecular Weight391.64 g/mol
Exact Mass391.36
IUPAC Name(2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide
SMILESCCCCCCNC(=O)/C(N)=C1\C=C(N(CCC(C)C)CCC(C)C)CCC1
InChIInChI=1S/C24H45N3O/c1-6-7-8-9-15-26-24(28)23(25)21-11-10-12-22(18-21)27(16-13-19(2)3)17-14-20(4)5/h18-20H,6-17,25H2,1-5H3,(H,26,28)/b23-21+
InChIKeyYSRRBQCEIOSFFM-XTQSDGFTSA-N
XLogP5.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide?
The IUPAC name of (2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide (CID 71188532) is (2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide.
What is the SMILES notation for (2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide?
The canonical SMILES for (2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide is CCCCCCNC(=O)/C(N)=C1\C=C(N(CCC(C)C)CCC(C)C)CCC1.
What is the InChIKey of (2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide?
The InChIKey is YSRRBQCEIOSFFM-XTQSDGFTSA-N. The full InChI is InChI=1S/C24H45N3O/c1-6-7-8-9-15-26-24(28)23(25)21-11-10-12-22(18-21)27(16-13-19(2)3)17-14-20(4)5/h18-20H,6-17,25H2,1-5H3,(H,26,28)/b23-21+.
What are the key properties of (2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide?
(2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide has a molecular weight of 391.64 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-amino-2-[3-[bis(3-methylbutyl)amino]cyclohex-2-en-1-ylidene]-N-hexylacetamide is sourced from PubChem (CID 71188532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).