N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide

C20H27N3O — CID 46927910

IUPACN-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide
SMILESCCC1=C(C)/C(=C/c2ccc(C(=O)N=C(N)N)cc2)CCC1(C)C
InChIInChI=1S/C20H27N3O/c1-5-17-13(2)16(10-11-20(17,3)4)12-14-6-8-15(9-7-14)18(24)23-19(21)22/h6-9,12H,5,10-11H2,1-4H3,(H4,21,22,23,24)/b16-12+
InChIKeyXSSNKBMVZGXBCU-FOWTUZBSSA-N
MW325.46 g/mol
LogP4.03
Rot. Bonds3

About N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide

N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide (PubChem CID 46927910) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide
PubChem CID46927910
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC NameN-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide
SMILESCCC1=C(C)/C(=C/c2ccc(C(=O)N=C(N)N)cc2)CCC1(C)C
InChIInChI=1S/C20H27N3O/c1-5-17-13(2)16(10-11-20(17,3)4)12-14-6-8-15(9-7-14)18(24)23-19(21)22/h6-9,12H,5,10-11H2,1-4H3,(H4,21,22,23,24)/b16-12+
InChIKeyXSSNKBMVZGXBCU-FOWTUZBSSA-N
XLogP4.03
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide (CID 46927910) is N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide is CCC1=C(C)/C(=C/c2ccc(C(=O)N=C(N)N)cc2)CCC1(C)C.
What is the InChIKey of N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide?
The InChIKey is XSSNKBMVZGXBCU-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H27N3O/c1-5-17-13(2)16(10-11-20(17,3)4)12-14-6-8-15(9-7-14)18(24)23-19(21)22/h6-9,12H,5,10-11H2,1-4H3,(H4,21,22,23,24)/b16-12+.
What are the key properties of N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide?
N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide has a molecular weight of 325.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide is sourced from PubChem (CID 46927910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).