2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine

C25H33ClN8O2 — CID 118933337

IUPAC2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine
SMILESNCCOCCOCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C25H33ClN8O2/c26-19-4-5-22-21(17-19)23(31-25(30-22)32-24(28)29)18-2-1-3-20(16-18)34-9-7-33(8-10-34)11-13-36-15-14-35-12-6-27/h1-5,16-17H,6-15,27H2,(H4,28,29,30,31,32)
InChIKeyMEADUKCDSOMGAV-UHFFFAOYSA-N
MW513.05 g/mol
LogP1.97
Rot. Bonds11

About 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine

2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine (PubChem CID 118933337) has the molecular formula C25H33ClN8O2 and a molecular weight of 513.05 g/mol. Its IUPAC name is 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine
PubChem CID118933337
Molecular FormulaC25H33ClN8O2
Molecular Weight513.05 g/mol
Exact Mass512.24
IUPAC Name2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine
SMILESNCCOCCOCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C25H33ClN8O2/c26-19-4-5-22-21(17-19)23(31-25(30-22)32-24(28)29)18-2-1-3-20(16-18)34-9-7-33(8-10-34)11-13-36-15-14-35-12-6-27/h1-5,16-17H,6-15,27H2,(H4,28,29,30,31,32)
InChIKeyMEADUKCDSOMGAV-UHFFFAOYSA-N
XLogP1.97
TPSA141.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.05
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The IUPAC name of 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine (CID 118933337) is 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine.
What is the SMILES notation for 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The canonical SMILES for 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine is NCCOCCOCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1.
What is the InChIKey of 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The InChIKey is MEADUKCDSOMGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN8O2/c26-19-4-5-22-21(17-19)23(31-25(30-22)32-24(28)29)18-2-1-3-20(16-18)34-9-7-33(8-10-34)11-13-36-15-14-35-12-6-27/h1-5,16-17H,6-15,27H2,(H4,28,29,30,31,32).
What are the key properties of 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine has a molecular weight of 513.05 g/mol, XLogP of 1.97, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine is sourced from PubChem (CID 118933337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).