N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine

C25H33N5O — CID 23628252

IUPACN-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine
SMILESCN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12
InChIInChI=1S/C25H33N5O/c1-29(2)18-20-17-21(31-16-8-15-30-13-6-3-7-14-30)11-12-23(20)28-25-22-9-4-5-10-24(22)26-19-27-25/h4-5,9-12,17,19H,3,6-8,13-16,18H2,1-2H3,(H,26,27,28)
InChIKeyXKJWHIKEQTVYTN-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.69
Rot. Bonds9

About N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine

N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine (PubChem CID 23628252) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine
PubChem CID23628252
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC NameN-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine
SMILESCN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12
InChIInChI=1S/C25H33N5O/c1-29(2)18-20-17-21(31-16-8-15-30-13-6-3-7-14-30)11-12-23(20)28-25-22-9-4-5-10-24(22)26-19-27-25/h4-5,9-12,17,19H,3,6-8,13-16,18H2,1-2H3,(H,26,27,28)
InChIKeyXKJWHIKEQTVYTN-UHFFFAOYSA-N
XLogP4.69
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine?
The IUPAC name of N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine (CID 23628252) is N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine?
The canonical SMILES for N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine is CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12.
What is the InChIKey of N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine?
The InChIKey is XKJWHIKEQTVYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-29(2)18-20-17-21(31-16-8-15-30-13-6-3-7-14-30)11-12-23(20)28-25-22-9-4-5-10-24(22)26-19-27-25/h4-5,9-12,17,19H,3,6-8,13-16,18H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine?
N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine has a molecular weight of 419.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(dimethylamino)methyl]-4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 23628252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).