8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide

C18H27N5O — CID 134458704

IUPAC8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide
SMILESCN(C)C(=O)CCCCCCC/N=C(\NC#N)Nc1ccccc1
InChIInChI=1S/C18H27N5O/c1-23(2)17(24)13-9-4-3-5-10-14-20-18(21-15-19)22-16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyIKYDLEQZWPXFEQ-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.95
Rot. Bonds9

About 8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide

8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide (PubChem CID 134458704) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide.

Molecular Properties

Compound Name8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide
PubChem CID134458704
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide
SMILESCN(C)C(=O)CCCCCCC/N=C(\NC#N)Nc1ccccc1
InChIInChI=1S/C18H27N5O/c1-23(2)17(24)13-9-4-3-5-10-14-20-18(21-15-19)22-16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyIKYDLEQZWPXFEQ-UHFFFAOYSA-N
XLogP2.95
TPSA80.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide?
The IUPAC name of 8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide (CID 134458704) is 8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide.
What is the SMILES notation for 8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide?
The canonical SMILES for 8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide is CN(C)C(=O)CCCCCCC/N=C(\NC#N)Nc1ccccc1.
What is the InChIKey of 8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide?
The InChIKey is IKYDLEQZWPXFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-23(2)17(24)13-9-4-3-5-10-14-20-18(21-15-19)22-16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide?
8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide has a molecular weight of 329.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[anilino-(cyanoamino)methylidene]amino]-N,N-dimethyloctanamide is sourced from PubChem (CID 134458704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).