N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide

C20H31N3O — CID 90676377

IUPACN-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide
SMILESCCC1C(C)C(Cc2ccc(C(=O)N=C(N)N)cc2)CCC1(C)C
InChIInChI=1S/C20H31N3O/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/h6-9,13,16-17H,5,10-12H2,1-4H3,(H4,21,22,23,24)
InChIKeyYKHCAUNZHILION-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.74
Rot. Bonds4

About N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide

N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide (PubChem CID 90676377) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide
PubChem CID90676377
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC NameN-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide
SMILESCCC1C(C)C(Cc2ccc(C(=O)N=C(N)N)cc2)CCC1(C)C
InChIInChI=1S/C20H31N3O/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/h6-9,13,16-17H,5,10-12H2,1-4H3,(H4,21,22,23,24)
InChIKeyYKHCAUNZHILION-UHFFFAOYSA-N
XLogP3.74
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.74
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-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide (CID 90676377) is N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide is CCC1C(C)C(Cc2ccc(C(=O)N=C(N)N)cc2)CCC1(C)C.
What is the InChIKey of N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide?
The InChIKey is YKHCAUNZHILION-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/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/h6-9,13,16-17H,5,10-12H2,1-4H3,(H4,21,22,23,24).
What are the key properties of N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide?
N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide has a molecular weight of 329.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[(3-ethyl-2,4,4-trimethylcyclohexyl)methyl]benzamide is sourced from PubChem (CID 90676377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).