2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate

C58H68F6N8O4 — CID 157489283

IUPAC2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate
SMILESCC(C)C(CN(CCN)Cc1ccccc1)c1nc2cc(C(F)(F)F)ccc2c(=O)n1Cc1ccccc1.CC(C)C(CNCCNC(=O)OC(C)(C)C)c1nc2cc(C(F)(F)F)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C30H33F3N4O.C28H35F3N4O3/c1-21(2)26(20-36(16-15-34)18-22-9-5-3-6-10-22)28-35-27-17-24(30(31,32)33)13-14-25(27)29(38)37(28)19-23-11-7-4-8-12-23;1-18(2)22(16-32-13-14-33-26(37)38-27(3,4)5)24-34-23-15-20(28(29,30)31)11-12-21(23)25(36)35(24)17-19-9-7-6-8-10-19/h3-14,17,21,26H,15-16,18-20,34H2,1-2H3;6-12,15,18,22,32H,13-14,16-17H2,1-5H3,(H,33,37)
InChIKeyBXBSIFBEZBUVIO-UHFFFAOYSA-N
MW1055.22 g/mol
LogP10.98
Rot. Bonds19

About 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate

2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate (PubChem CID 157489283) has the molecular formula C58H68F6N8O4 and a molecular weight of 1055.22 g/mol. Its IUPAC name is 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate
PubChem CID157489283
Molecular FormulaC58H68F6N8O4
Molecular Weight1055.22 g/mol
Exact Mass1054.53
IUPAC Name2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate
SMILESCC(C)C(CN(CCN)Cc1ccccc1)c1nc2cc(C(F)(F)F)ccc2c(=O)n1Cc1ccccc1.CC(C)C(CNCCNC(=O)OC(C)(C)C)c1nc2cc(C(F)(F)F)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C30H33F3N4O.C28H35F3N4O3/c1-21(2)26(20-36(16-15-34)18-22-9-5-3-6-10-22)28-35-27-17-24(30(31,32)33)13-14-25(27)29(38)37(28)19-23-11-7-4-8-12-23;1-18(2)22(16-32-13-14-33-26(37)38-27(3,4)5)24-34-23-15-20(28(29,30)31)11-12-21(23)25(36)35(24)17-19-9-7-6-8-10-19/h3-14,17,21,26H,15-16,18-20,34H2,1-2H3;6-12,15,18,22,32H,13-14,16-17H2,1-5H3,(H,33,37)
InChIKeyBXBSIFBEZBUVIO-UHFFFAOYSA-N
XLogP10.98
TPSA149.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.22
LogP ≤ 510.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate?
The IUPAC name of 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate (CID 157489283) is 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate.
What is the SMILES notation for 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate?
The canonical SMILES for 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate is CC(C)C(CN(CCN)Cc1ccccc1)c1nc2cc(C(F)(F)F)ccc2c(=O)n1Cc1ccccc1.CC(C)C(CNCCNC(=O)OC(C)(C)C)c1nc2cc(C(F)(F)F)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate?
The InChIKey is BXBSIFBEZBUVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O.C28H35F3N4O3/c1-21(2)26(20-36(16-15-34)18-22-9-5-3-6-10-22)28-35-27-17-24(30(31,32)33)13-14-25(27)29(38)37(28)19-23-11-7-4-8-12-23;1-18(2)22(16-32-13-14-33-26(37)38-27(3,4)5)24-34-23-15-20(28(29,30)31)11-12-21(23)25(36)35(24)17-19-9-7-6-8-10-19/h3-14,17,21,26H,15-16,18-20,34H2,1-2H3;6-12,15,18,22,32H,13-14,16-17H2,1-5H3,(H,33,37).
What are the key properties of 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate?
2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate has a molecular weight of 1055.22 g/mol, XLogP of 10.98, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate is sourced from PubChem (CID 157489283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).