tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate

C33H41N5O3 — CID 25112245

About tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate

tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate (PubChem CID 25112245) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate
• PubChem CID: 25112245
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccccc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1
• InChI: InChI=1S/C33H41N5O3/c1-33(2,3)41-32(40)34-21-13-6-14-22-38-29(23-30(39)35-24-25-15-7-4-8-16-25)27-19-11-12-20-28(27)37-31(38)36-26-17-9-5-10-18-26/h4-5,7-12,15-20,29H,6,13-14,21-24H2,1-3H3,(H,34,40)(H,35,39)(H,36,37)
• InChIKey: OLOBWROGPOMSIZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate (CID 25112245) is tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccccc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1.

What is the InChIKey of tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate?

The InChIKey is OLOBWROGPOMSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-33(2,3)41-32(40)34-21-13-6-14-22-38-29(23-30(39)35-24-25-15-7-4-8-16-25)27-19-11-12-20-28(27)37-31(38)36-26-17-9-5-10-18-26/h4-5,7-12,15-20,29H,6,13-14,21-24H2,1-3H3,(H,34,40)(H,35,39)(H,36,37).

What are the key properties of tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate?

tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-anilino-4-[2-(benzylamino)-2-oxoethyl]-4H-quinazolin-3-yl]pentyl]carbamate is sourced from PubChem (CID 25112245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).