N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine

C22H28N4 — CID 153343552

IUPACN-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCC/C=C/c1nc(NCCN(CC)CC)c2cc3ccccc3cc2n1
InChIInChI=1S/C22H28N4/c1-4-7-12-21-24-20-16-18-11-9-8-10-17(18)15-19(20)22(25-21)23-13-14-26(5-2)6-3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,23,24,25)/b12-7+
InChIKeyNPTACAXFYJNVDT-KPKJPENVSA-N
MW348.49 g/mol
LogP4.96
Rot. Bonds8

About N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine

N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 153343552) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID153343552
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC NameN-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCC/C=C/c1nc(NCCN(CC)CC)c2cc3ccccc3cc2n1
InChIInChI=1S/C22H28N4/c1-4-7-12-21-24-20-16-18-11-9-8-10-17(18)15-19(20)22(25-21)23-13-14-26(5-2)6-3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,23,24,25)/b12-7+
InChIKeyNPTACAXFYJNVDT-KPKJPENVSA-N
XLogP4.96
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (CID 153343552) is N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is CC/C=C/c1nc(NCCN(CC)CC)c2cc3ccccc3cc2n1.
What is the InChIKey of N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is NPTACAXFYJNVDT-KPKJPENVSA-N. The full InChI is InChI=1S/C22H28N4/c1-4-7-12-21-24-20-16-18-11-9-8-10-17(18)15-19(20)22(25-21)23-13-14-26(5-2)6-3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,23,24,25)/b12-7+.
What are the key properties of N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 348.49 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-but-1-enyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 153343552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).