(E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine

C23H28ClN5 — CID 88906226

IUPAC(E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine
SMILESC/C(Cc1ccccc1)=N\N1C(N2CCN(C)CC2)=Nc2ccc(Cl)cc2C1C
InChIInChI=1S/C23H28ClN5/c1-17(15-19-7-5-4-6-8-19)26-29-18(2)21-16-20(24)9-10-22(21)25-23(29)28-13-11-27(3)12-14-28/h4-10,16,18H,11-15H2,1-3H3/b26-17+
InChIKeySMQJOYFSEBIGDA-YZSQISJMSA-N
MW409.97 g/mol
LogP4.57
Rot. Bonds3

About (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine

(E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine (PubChem CID 88906226) has the molecular formula C23H28ClN5 and a molecular weight of 409.97 g/mol. Its IUPAC name is (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine.

Molecular Properties

Compound Name(E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine
PubChem CID88906226
Molecular FormulaC23H28ClN5
Molecular Weight409.97 g/mol
Exact Mass409.20
IUPAC Name(E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine
SMILESC/C(Cc1ccccc1)=N\N1C(N2CCN(C)CC2)=Nc2ccc(Cl)cc2C1C
InChIInChI=1S/C23H28ClN5/c1-17(15-19-7-5-4-6-8-19)26-29-18(2)21-16-20(24)9-10-22(21)25-23(29)28-13-11-27(3)12-14-28/h4-10,16,18H,11-15H2,1-3H3/b26-17+
InChIKeySMQJOYFSEBIGDA-YZSQISJMSA-N
XLogP4.57
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.97
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine with MolForge

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Related Compounds

N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]propan-2-imine
CID 88906086
N-[7-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]propan-2-imine
CID 88906137
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-4-phenyl-4H-quinazoline
CID 54757710
(Z)-N-[6-chloro-5-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]ethanimine
CID 88906241
14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2,4,7,12,14-hexaene
CID 123451297
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid
CID 70423359
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12562512
1-benzyl-7-chloro-2,2,4-trimethyl-3,4-dihydroquinoline
CID 21498615
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine?
The IUPAC name of (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine (CID 88906226) is (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine.
What is the SMILES notation for (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine?
The canonical SMILES for (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine is C/C(Cc1ccccc1)=N\N1C(N2CCN(C)CC2)=Nc2ccc(Cl)cc2C1C.
What is the InChIKey of (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine?
The InChIKey is SMQJOYFSEBIGDA-YZSQISJMSA-N. The full InChI is InChI=1S/C23H28ClN5/c1-17(15-19-7-5-4-6-8-19)26-29-18(2)21-16-20(24)9-10-22(21)25-23(29)28-13-11-27(3)12-14-28/h4-10,16,18H,11-15H2,1-3H3/b26-17+.
What are the key properties of (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine?
(E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine has a molecular weight of 409.97 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine is sourced from PubChem (CID 88906226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).