2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide

C29H31N5O2 — CID 23626243

IUPAC2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide
SMILESNCC(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C29H31N5O2/c30-19-27(35)31-23-15-17-24(18-16-23)34-26-14-8-7-13-25(26)28(22-11-5-2-6-12-22)32-33(29(34)36)20-21-9-3-1-4-10-21/h1,3-4,7-10,13-18,22H,2,5-6,11-12,19-20,30H2,(H,31,35)
InChIKeyIDJHHMXOXTVVKM-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.64
Rot. Bonds6

About 2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide

2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide (PubChem CID 23626243) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide
PubChem CID23626243
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide
SMILESNCC(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C29H31N5O2/c30-19-27(35)31-23-15-17-24(18-16-23)34-26-14-8-7-13-25(26)28(22-11-5-2-6-12-22)32-33(29(34)36)20-21-9-3-1-4-10-21/h1,3-4,7-10,13-18,22H,2,5-6,11-12,19-20,30H2,(H,31,35)
InChIKeyIDJHHMXOXTVVKM-UHFFFAOYSA-N
XLogP5.64
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide?
The IUPAC name of 2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide (CID 23626243) is 2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide is NCC(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide?
The InChIKey is IDJHHMXOXTVVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c30-19-27(35)31-23-15-17-24(18-16-23)34-26-14-8-7-13-25(26)28(22-11-5-2-6-12-22)32-33(29(34)36)20-21-9-3-1-4-10-21/h1,3-4,7-10,13-18,22H,2,5-6,11-12,19-20,30H2,(H,31,35).
What are the key properties of 2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide?
2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide has a molecular weight of 481.60 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]acetamide is sourced from PubChem (CID 23626243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).