2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide

C28H33N5O — CID 25112246

IUPAC2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide
SMILESNCCCCCN1C(Nc2ccccc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1
InChIInChI=1S/C28H33N5O/c29-18-10-3-11-19-33-26(20-27(34)30-21-22-12-4-1-5-13-22)24-16-8-9-17-25(24)32-28(33)31-23-14-6-2-7-15-23/h1-2,4-9,12-17,26H,3,10-11,18-21,29H2,(H,30,34)(H,31,32)
InChIKeyLOBBMJWQUWSUHA-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.98
Rot. Bonds10

About 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide

2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide (PubChem CID 25112246) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide
PubChem CID25112246
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide
SMILESNCCCCCN1C(Nc2ccccc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1
InChIInChI=1S/C28H33N5O/c29-18-10-3-11-19-33-26(20-27(34)30-21-22-12-4-1-5-13-22)24-16-8-9-17-25(24)32-28(33)31-23-14-6-2-7-15-23/h1-2,4-9,12-17,26H,3,10-11,18-21,29H2,(H,30,34)(H,31,32)
InChIKeyLOBBMJWQUWSUHA-UHFFFAOYSA-N
XLogP4.98
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
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-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide?
The IUPAC name of 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide (CID 25112246) is 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide?
The canonical SMILES for 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide is NCCCCCN1C(Nc2ccccc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1.
What is the InChIKey of 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide?
The InChIKey is LOBBMJWQUWSUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c29-18-10-3-11-19-33-26(20-27(34)30-21-22-12-4-1-5-13-22)24-16-8-9-17-25(24)32-28(33)31-23-14-6-2-7-15-23/h1-2,4-9,12-17,26H,3,10-11,18-21,29H2,(H,30,34)(H,31,32).
What are the key properties of 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide?
2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide has a molecular weight of 455.61 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]-N-benzylacetamide is sourced from PubChem (CID 25112246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).