4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide

C21H30N4O — CID 123750941

IUPAC4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide
SMILESCc1c(C(=O)NCCC#N)ccc(N)c1/C=N/CC1CCCCCCC1
InChIInChI=1S/C21H30N4O/c1-16-18(21(26)25-13-7-12-22)10-11-20(23)19(16)15-24-14-17-8-5-3-2-4-6-9-17/h10-11,15,17H,2-9,13-14,23H2,1H3,(H,25,26)/b24-15+
InChIKeyWUMSCJSINZUUDM-BUVRLJJBSA-N
MW354.50 g/mol
LogP4.00
Rot. Bonds6

About 4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide

4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide (PubChem CID 123750941) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide
PubChem CID123750941
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide
SMILESCc1c(C(=O)NCCC#N)ccc(N)c1/C=N/CC1CCCCCCC1
InChIInChI=1S/C21H30N4O/c1-16-18(21(26)25-13-7-12-22)10-11-20(23)19(16)15-24-14-17-8-5-3-2-4-6-9-17/h10-11,15,17H,2-9,13-14,23H2,1H3,(H,25,26)/b24-15+
InChIKeyWUMSCJSINZUUDM-BUVRLJJBSA-N
XLogP4.00
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide?
The IUPAC name of 4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide (CID 123750941) is 4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide.
What is the SMILES notation for 4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide?
The canonical SMILES for 4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide is Cc1c(C(=O)NCCC#N)ccc(N)c1/C=N/CC1CCCCCCC1.
What is the InChIKey of 4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide?
The InChIKey is WUMSCJSINZUUDM-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16-18(21(26)25-13-7-12-22)10-11-20(23)19(16)15-24-14-17-8-5-3-2-4-6-9-17/h10-11,15,17H,2-9,13-14,23H2,1H3,(H,25,26)/b24-15+.
What are the key properties of 4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide?
4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide has a molecular weight of 354.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyanoethyl)-3-(cyclooctylmethyliminomethyl)-2-methylbenzamide is sourced from PubChem (CID 123750941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).