N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride

C21H26ClN5O2 — CID 2792715

IUPACN',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride
SMILESCCN(CC)CCCNc1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12.Cl
InChIInChI=1S/C21H25N5O2.ClH/c1-3-25(4-2)15-7-14-22-21-18-8-5-6-9-19(18)23-20(24-21)16-10-12-17(13-11-16)26(27)28;/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,22,23,24);1H
InChIKeyJAOZKQGPPLDQDA-UHFFFAOYSA-N
MW415.93 g/mol
LogP4.77
Rot. Bonds9

About N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride

N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride (PubChem CID 2792715) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride
PubChem CID2792715
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC NameN',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride
SMILESCCN(CC)CCCNc1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12.Cl
InChIInChI=1S/C21H25N5O2.ClH/c1-3-25(4-2)15-7-14-22-21-18-8-5-6-9-19(18)23-20(24-21)16-10-12-17(13-11-16)26(27)28;/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,22,23,24);1H
InChIKeyJAOZKQGPPLDQDA-UHFFFAOYSA-N
XLogP4.77
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride (CID 2792715) is N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride is CCN(CC)CCCNc1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12.Cl.
What is the InChIKey of N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride?
The InChIKey is JAOZKQGPPLDQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.ClH/c1-3-25(4-2)15-7-14-22-21-18-8-5-6-9-19(18)23-20(24-21)16-10-12-17(13-11-16)26(27)28;/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,22,23,24);1H.
What are the key properties of N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride?
N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride has a molecular weight of 415.93 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 2792715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).