N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide

C17H18ClN3O — CID 97222002

IUPACN-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide
SMILESC=CCCC(=O)N(C)[C@@H](c1ccc(Cl)cc1)c1cnccn1
InChIInChI=1S/C17H18ClN3O/c1-3-4-5-16(22)21(2)17(15-12-19-10-11-20-15)13-6-8-14(18)9-7-13/h3,6-12,17H,1,4-5H2,2H3/t17-/m0/s1
InChIKeyZLUNXJUCFHJHIG-KRWDZBQOSA-N
MW315.80 g/mol
LogP3.64
Rot. Bonds6

About N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide

N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide (PubChem CID 97222002) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide
PubChem CID97222002
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC NameN-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide
SMILESC=CCCC(=O)N(C)[C@@H](c1ccc(Cl)cc1)c1cnccn1
InChIInChI=1S/C17H18ClN3O/c1-3-4-5-16(22)21(2)17(15-12-19-10-11-20-15)13-6-8-14(18)9-7-13/h3,6-12,17H,1,4-5H2,2H3/t17-/m0/s1
InChIKeyZLUNXJUCFHJHIG-KRWDZBQOSA-N
XLogP3.64
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide (CID 97222002) is N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide is C=CCCC(=O)N(C)[C@@H](c1ccc(Cl)cc1)c1cnccn1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide?
The InChIKey is ZLUNXJUCFHJHIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-3-4-5-16(22)21(2)17(15-12-19-10-11-20-15)13-6-8-14(18)9-7-13/h3,6-12,17H,1,4-5H2,2H3/t17-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide?
N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide has a molecular weight of 315.80 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-pyrazin-2-ylmethyl]-N-methylpent-4-enamide is sourced from PubChem (CID 97222002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).