2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine

C24H32N4O — CID 143778204

IUPAC2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
SMILESCCCCCCCNCc1nc(N(C)c2ccc(OC)cc2)c2ccccc2n1
InChIInChI=1S/C24H32N4O/c1-4-5-6-7-10-17-25-18-23-26-22-12-9-8-11-21(22)24(27-23)28(2)19-13-15-20(29-3)16-14-19/h8-9,11-16,25H,4-7,10,17-18H2,1-3H3
InChIKeyVPPXZPWKKZFWJT-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.47
Rot. Bonds11

About 2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine

2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine (PubChem CID 143778204) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
PubChem CID143778204
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
SMILESCCCCCCCNCc1nc(N(C)c2ccc(OC)cc2)c2ccccc2n1
InChIInChI=1S/C24H32N4O/c1-4-5-6-7-10-17-25-18-23-26-22-12-9-8-11-21(22)24(27-23)28(2)19-13-15-20(29-3)16-14-19/h8-9,11-16,25H,4-7,10,17-18H2,1-3H3
InChIKeyVPPXZPWKKZFWJT-UHFFFAOYSA-N
XLogP5.47
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine?
The IUPAC name of 2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine (CID 143778204) is 2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine.
What is the SMILES notation for 2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine?
The canonical SMILES for 2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine is CCCCCCCNCc1nc(N(C)c2ccc(OC)cc2)c2ccccc2n1.
What is the InChIKey of 2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine?
The InChIKey is VPPXZPWKKZFWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-4-5-6-7-10-17-25-18-23-26-22-12-9-8-11-21(22)24(27-23)28(2)19-13-15-20(29-3)16-14-19/h8-9,11-16,25H,4-7,10,17-18H2,1-3H3.
What are the key properties of 2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine?
2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine has a molecular weight of 392.55 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine is sourced from PubChem (CID 143778204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).