N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide

C18H23N3O — CID 177491317

IUPACN-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide
SMILESCC1=C/C(=C/c2ccc(C(=O)N=C(N)N)cc2)CC(C)(C)C1
InChIInChI=1S/C18H23N3O/c1-12-8-14(11-18(2,3)10-12)9-13-4-6-15(7-5-13)16(22)21-17(19)20/h4-9H,10-11H2,1-3H3,(H4,19,20,21,22)/b14-9-
InChIKeyJXPIZPDWVRIKGZ-ZROIWOOFSA-N
MW297.40 g/mol
LogP3.25
Rot. Bonds2

About N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide

N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide (PubChem CID 177491317) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide
PubChem CID177491317
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC NameN-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide
SMILESCC1=C/C(=C/c2ccc(C(=O)N=C(N)N)cc2)CC(C)(C)C1
InChIInChI=1S/C18H23N3O/c1-12-8-14(11-18(2,3)10-12)9-13-4-6-15(7-5-13)16(22)21-17(19)20/h4-9H,10-11H2,1-3H3,(H4,19,20,21,22)/b14-9-
InChIKeyJXPIZPDWVRIKGZ-ZROIWOOFSA-N
XLogP3.25
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.25
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)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide (CID 177491317) is N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide is CC1=C/C(=C/c2ccc(C(=O)N=C(N)N)cc2)CC(C)(C)C1.
What is the InChIKey of N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide?
The InChIKey is JXPIZPDWVRIKGZ-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H23N3O/c1-12-8-14(11-18(2,3)10-12)9-13-4-6-15(7-5-13)16(22)21-17(19)20/h4-9H,10-11H2,1-3H3,(H4,19,20,21,22)/b14-9-.
What are the key properties of N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide?
N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide has a molecular weight of 297.40 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide is sourced from PubChem (CID 177491317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).