2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride

C23H36ClN3O — CID 123823712

IUPAC2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride
SMILESCCCNC(=O)N(CC)C(=CC(C)CCC1=CC=CC(C)CC=C1)/C(Cl)=N/C
InChIInChI=1S/C23H36ClN3O/c1-6-16-26-23(28)27(7-2)21(22(24)25-5)17-19(4)14-15-20-12-8-10-18(3)11-9-13-20/h8-10,12-13,17-19H,6-7,11,14-16H2,1-5H3,(H,26,28)/b10-8?,13-9?,20-12?,21-17?,25-22-
InChIKeyVDYWLAGWPSREBV-QIDHKMRISA-N
MW406.01 g/mol
LogP6.07
Rot. Bonds9

About 2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride

2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride (PubChem CID 123823712) has the molecular formula C23H36ClN3O and a molecular weight of 406.01 g/mol. Its IUPAC name is 2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride.

Molecular Properties

Compound Name2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride
PubChem CID123823712
Molecular FormulaC23H36ClN3O
Molecular Weight406.01 g/mol
Exact Mass405.25
IUPAC Name2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride
SMILESCCCNC(=O)N(CC)C(=CC(C)CCC1=CC=CC(C)CC=C1)/C(Cl)=N/C
InChIInChI=1S/C23H36ClN3O/c1-6-16-26-23(28)27(7-2)21(22(24)25-5)17-19(4)14-15-20-12-8-10-18(3)11-9-13-20/h8-10,12-13,17-19H,6-7,11,14-16H2,1-5H3,(H,26,28)/b10-8?,13-9?,20-12?,21-17?,25-22-
InChIKeyVDYWLAGWPSREBV-QIDHKMRISA-N
XLogP6.07
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.01
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride?
The IUPAC name of 2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride (CID 123823712) is 2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride.
What is the SMILES notation for 2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride?
The canonical SMILES for 2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride is CCCNC(=O)N(CC)C(=CC(C)CCC1=CC=CC(C)CC=C1)/C(Cl)=N/C.
What is the InChIKey of 2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride?
The InChIKey is VDYWLAGWPSREBV-QIDHKMRISA-N. The full InChI is InChI=1S/C23H36ClN3O/c1-6-16-26-23(28)27(7-2)21(22(24)25-5)17-19(4)14-15-20-12-8-10-18(3)11-9-13-20/h8-10,12-13,17-19H,6-7,11,14-16H2,1-5H3,(H,26,28)/b10-8?,13-9?,20-12?,21-17?,25-22-.
What are the key properties of 2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride?
2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride has a molecular weight of 406.01 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride is sourced from PubChem (CID 123823712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).