2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine

C26H32ClN5 — CID 134471397

IUPAC2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine
SMILESC=C(C(NCC)C(C)C)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H32ClN5/c1-5-28-24(18(2)3)19(4)31-14-16-32(17-15-31)26-23-9-7-6-8-22(23)25(29-30-26)20-10-12-21(27)13-11-20/h6-13,18,24,28H,4-5,14-17H2,1-3H3
InChIKeyTXUBSIRPEMBMAN-UHFFFAOYSA-N
MW450.03 g/mol
LogP5.22
Rot. Bonds7

About 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine

2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine (PubChem CID 134471397) has the molecular formula C26H32ClN5 and a molecular weight of 450.03 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine
PubChem CID134471397
Molecular FormulaC26H32ClN5
Molecular Weight450.03 g/mol
Exact Mass449.23
IUPAC Name2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine
SMILESC=C(C(NCC)C(C)C)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H32ClN5/c1-5-28-24(18(2)3)19(4)31-14-16-32(17-15-31)26-23-9-7-6-8-22(23)25(29-30-26)20-10-12-21(27)13-11-20/h6-13,18,24,28H,4-5,14-17H2,1-3H3
InChIKeyTXUBSIRPEMBMAN-UHFFFAOYSA-N
XLogP5.22
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine (CID 134471397) is 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine is C=C(C(NCC)C(C)C)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine?
The InChIKey is TXUBSIRPEMBMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5/c1-5-28-24(18(2)3)19(4)31-14-16-32(17-15-31)26-23-9-7-6-8-22(23)25(29-30-26)20-10-12-21(27)13-11-20/h6-13,18,24,28H,4-5,14-17H2,1-3H3.
What are the key properties of 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine?
2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine has a molecular weight of 450.03 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine is sourced from PubChem (CID 134471397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).