N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C24H29N5O2 — CID 162674962

IUPACN-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc12)C(C)C
InChIInChI=1S/C24H29N5O2/c1-17(2)28(18(3)4)16-15-25-24-21-7-5-6-8-22(21)26-23(27-24)14-11-19-9-12-20(13-10-19)29(30)31/h5-14,17-18H,15-16H2,1-4H3,(H,25,26,27)/b14-11+
InChIKeyKFWVEIXAPNCAFN-SDNWHVSQSA-N
MW419.53 g/mol
LogP5.24
Rot. Bonds9

About N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 162674962) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID162674962
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc12)C(C)C
InChIInChI=1S/C24H29N5O2/c1-17(2)28(18(3)4)16-15-25-24-21-7-5-6-8-22(21)26-23(27-24)14-11-19-9-12-20(13-10-19)29(30)31/h5-14,17-18H,15-16H2,1-4H3,(H,25,26,27)/b14-11+
InChIKeyKFWVEIXAPNCAFN-SDNWHVSQSA-N
XLogP5.24
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 162674962) is N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc12)C(C)C.
What is the InChIKey of N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is KFWVEIXAPNCAFN-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-17(2)28(18(3)4)16-15-25-24-21-7-5-6-8-22(21)26-23(27-24)14-11-19-9-12-20(13-10-19)29(30)31/h5-14,17-18H,15-16H2,1-4H3,(H,25,26,27)/b14-11+.
What are the key properties of N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 419.53 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 162674962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).