[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium

C26H30N5O+ — CID 8948581

IUPAC[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C26H29N5O/c1-3-30(4-2)18-21-11-9-20(10-12-21)17-27-26(32)23-15-13-22(14-16-23)19-31-25-8-6-5-7-24(25)28-29-31/h5-16H,3-4,17-19H2,1-2H3,(H,27,32)/p+1
InChIKeyLWKJLTRRGJQBQU-UHFFFAOYSA-O
MW428.56 g/mol
LogP2.83
Rot. Bonds9

About [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium

[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium (PubChem CID 8948581) has the molecular formula C26H30N5O+ and a molecular weight of 428.56 g/mol. Its IUPAC name is [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
PubChem CID8948581
Molecular FormulaC26H30N5O+
Molecular Weight428.56 g/mol
Exact Mass428.24
IUPAC Name[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C26H29N5O/c1-3-30(4-2)18-21-11-9-20(10-12-21)17-27-26(32)23-15-13-22(14-16-23)19-31-25-8-6-5-7-24(25)28-29-31/h5-16H,3-4,17-19H2,1-2H3,(H,27,32)/p+1
InChIKeyLWKJLTRRGJQBQU-UHFFFAOYSA-O
XLogP2.83
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium with MolForge

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Related Compounds

4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46464969
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 46455109
4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907384
4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
CID 46456905
4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279
4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 9088736
4-(benzotriazol-1-ylmethyl)-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 17469934
4-(benzotriazol-1-ylmethyl)-N-pyridin-4-ylbenzamide
CID 27700431
N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 23770253
diethyl-[[4-[[[4-(methoxymethyl)benzoyl]amino]methyl]phenyl]methyl]azanium
CID 8947985

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium?
The IUPAC name of [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium (CID 8948581) is [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium.
What is the SMILES notation for [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium?
The canonical SMILES for [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium is CC[NH+](CC)Cc1ccc(CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1.
What is the InChIKey of [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium?
The InChIKey is LWKJLTRRGJQBQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N5O/c1-3-30(4-2)18-21-11-9-20(10-12-21)17-27-26(32)23-15-13-22(14-16-23)19-31-25-8-6-5-7-24(25)28-29-31/h5-16H,3-4,17-19H2,1-2H3,(H,27,32)/p+1.
What are the key properties of [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium?
[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium has a molecular weight of 428.56 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium is sourced from PubChem (CID 8948581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).