2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide

C29H31N5O3 — CID 11663308

IUPAC2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide
SMILESCNc1cccc(NC(=O)CN2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H31N5O3/c1-29(2,3)25(35)18-33-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)32-34(28(33)37)19-26(36)31-22-14-10-13-21(17-22)30-4/h5-17,30H,18-19H2,1-4H3,(H,31,36)
InChIKeyNTPIPONALYREJR-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.98
Rot. Bonds7

About 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide

2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide (PubChem CID 11663308) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide
PubChem CID11663308
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide
SMILESCNc1cccc(NC(=O)CN2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H31N5O3/c1-29(2,3)25(35)18-33-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)32-34(28(33)37)19-26(36)31-22-14-10-13-21(17-22)30-4/h5-17,30H,18-19H2,1-4H3,(H,31,36)
InChIKeyNTPIPONALYREJR-UHFFFAOYSA-N
XLogP4.98
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide?
The IUPAC name of 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide (CID 11663308) is 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide.
What is the SMILES notation for 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide?
The canonical SMILES for 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide is CNc1cccc(NC(=O)CN2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide?
The InChIKey is NTPIPONALYREJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-29(2,3)25(35)18-33-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)32-34(28(33)37)19-26(36)31-22-14-10-13-21(17-22)30-4/h5-17,30H,18-19H2,1-4H3,(H,31,36).
What are the key properties of 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide?
2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide has a molecular weight of 497.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide is sourced from PubChem (CID 11663308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).