3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide

C18H24ClN5O — CID 123192261

IUPAC3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide
SMILESCCCCCC(C#N)C/N=C/C(C(N)=O)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN5O/c1-2-3-4-5-13(10-20)11-23-12-16(18(22)25)17(21)24-15-8-6-14(19)7-9-15/h6-9,12-13,16H,2-5,11H2,1H3,(H2,21,24)(H2,22,25)/b23-12+
InChIKeyLITGSPZNFSAPBI-FSJBWODESA-N
MW361.88 g/mol
LogP3.22
Rot. Bonds10

About 3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide

3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide (PubChem CID 123192261) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is 3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide.

Molecular Properties

Compound Name3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide
PubChem CID123192261
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC Name3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide
SMILESCCCCCC(C#N)C/N=C/C(C(N)=O)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN5O/c1-2-3-4-5-13(10-20)11-23-12-16(18(22)25)17(21)24-15-8-6-14(19)7-9-15/h6-9,12-13,16H,2-5,11H2,1H3,(H2,21,24)(H2,22,25)/b23-12+
InChIKeyLITGSPZNFSAPBI-FSJBWODESA-N
XLogP3.22
TPSA117.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide?
The IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide (CID 123192261) is 3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide.
What is the SMILES notation for 3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide?
The canonical SMILES for 3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide is CCCCCC(C#N)C/N=C/C(C(N)=O)/C(N)=N/c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide?
The InChIKey is LITGSPZNFSAPBI-FSJBWODESA-N. The full InChI is InChI=1S/C18H24ClN5O/c1-2-3-4-5-13(10-20)11-23-12-16(18(22)25)17(21)24-15-8-6-14(19)7-9-15/h6-9,12-13,16H,2-5,11H2,1H3,(H2,21,24)(H2,22,25)/b23-12+.
What are the key properties of 3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide?
3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide has a molecular weight of 361.88 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide is sourced from PubChem (CID 123192261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).