2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine

C20H21ClN6 — CID 22667933

IUPAC2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine
SMILESNC(N)=NCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C20H21ClN6/c21-15-9-6-14(7-10-15)8-11-18-26-17-5-2-1-4-16(17)19(27-18)24-12-3-13-25-20(22)23/h1-2,4-11H,3,12-13H2,(H4,22,23,25)(H,24,26,27)/b11-8+
InChIKeyOLPJFKSYRGONBV-DHZHZOJOSA-N
MW380.88 g/mol
LogP3.53
Rot. Bonds7

About 2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine

2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine (PubChem CID 22667933) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine
PubChem CID22667933
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine
SMILESNC(N)=NCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C20H21ClN6/c21-15-9-6-14(7-10-15)8-11-18-26-17-5-2-1-4-16(17)19(27-18)24-12-3-13-25-20(22)23/h1-2,4-11H,3,12-13H2,(H4,22,23,25)(H,24,26,27)/b11-8+
InChIKeyOLPJFKSYRGONBV-DHZHZOJOSA-N
XLogP3.53
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine (CID 22667933) is 2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine is NC(N)=NCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine?
The InChIKey is OLPJFKSYRGONBV-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21ClN6/c21-15-9-6-14(7-10-15)8-11-18-26-17-5-2-1-4-16(17)19(27-18)24-12-3-13-25-20(22)23/h1-2,4-11H,3,12-13H2,(H4,22,23,25)(H,24,26,27)/b11-8+.
What are the key properties of 2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine?
2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine has a molecular weight of 380.88 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine is sourced from PubChem (CID 22667933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).