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

C39H45N5O3 — CID 25112468

IUPACtert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1
InChIInChI=1S/C39H45N5O3/c1-39(2,3)47-38(46)40-25-13-6-14-26-44-35(27-36(45)41-28-29-15-7-4-8-16-29)33-19-11-12-20-34(33)43-37(44)42-32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,40,46)(H,41,45)(H,42,43)
InChIKeyIOVUWPHJDGHLAZ-UHFFFAOYSA-N
MW631.82 g/mol
LogP8.21
Rot. Bonds12

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

tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate (PubChem CID 25112468) has the molecular formula C39H45N5O3 and a molecular weight of 631.82 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate
PubChem CID25112468
Molecular FormulaC39H45N5O3
Molecular Weight631.82 g/mol
Exact Mass631.35
IUPAC Nametert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1
InChIInChI=1S/C39H45N5O3/c1-39(2,3)47-38(46)40-25-13-6-14-26-44-35(27-36(45)41-28-29-15-7-4-8-16-29)33-19-11-12-20-34(33)43-37(44)42-32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,40,46)(H,41,45)(H,42,43)
InChIKeyIOVUWPHJDGHLAZ-UHFFFAOYSA-N
XLogP8.21
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 58.21
H-Bond Donors ≤ 53
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 tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate (CID 25112468) is tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate?
The InChIKey is IOVUWPHJDGHLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O3/c1-39(2,3)47-38(46)40-25-13-6-14-26-44-35(27-36(45)41-28-29-15-7-4-8-16-29)33-19-11-12-20-34(33)43-37(44)42-32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,40,46)(H,41,45)(H,42,43).
What are the key properties of tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate?
tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate has a molecular weight of 631.82 g/mol, XLogP of 8.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[2-(benzylamino)-2-oxoethyl]-2-(4-phenylanilino)-4H-quinazolin-3-yl]pentyl]carbamate is sourced from PubChem (CID 25112468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).