N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide

C30H26N8O4 — CID 10530945

IUPACN-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(NC(=O)c2ccc(OC)cc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1
InChIInChI=1S/C30H26N8O4/c1-41-21-15-11-19(12-16-21)29(39)31-27(37-25-9-5-3-7-23(25)33-35-37)28(38-26-10-6-4-8-24(26)34-36-38)32-30(40)20-13-17-22(42-2)18-14-20/h3-18,27-28H,1-2H3,(H,31,39)(H,32,40)
InChIKeyXHIYXXLIBJWMPR-UHFFFAOYSA-N
MW562.59 g/mol
LogP3.75
Rot. Bonds9

About N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide

N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide (PubChem CID 10530945) has the molecular formula C30H26N8O4 and a molecular weight of 562.59 g/mol. Its IUPAC name is N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
PubChem CID10530945
Molecular FormulaC30H26N8O4
Molecular Weight562.59 g/mol
Exact Mass562.21
IUPAC NameN-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(NC(=O)c2ccc(OC)cc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1
InChIInChI=1S/C30H26N8O4/c1-41-21-15-11-19(12-16-21)29(39)31-27(37-25-9-5-3-7-23(25)33-35-37)28(38-26-10-6-4-8-24(26)34-36-38)32-30(40)20-13-17-22(42-2)18-14-20/h3-18,27-28H,1-2H3,(H,31,39)(H,32,40)
InChIKeyXHIYXXLIBJWMPR-UHFFFAOYSA-N
XLogP3.75
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide
CID 3405892
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate
CID 3743823
N-[1-(benzotriazol-1-yl)propyl]benzamide
CID 3733737
ethyl (2R)-2-benzamido-2-(benzotriazol-1-yl)acetate
CID 40525614
4-methoxy-N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009618
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
methyl 2-[2-[1-[(4-methoxybenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 17009764
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229
2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 5112556
N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide
CID 18770736

Frequently Asked Questions

What is the IUPAC name of N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide (CID 10530945) is N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C(NC(=O)c2ccc(OC)cc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1.
What is the InChIKey of N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide?
The InChIKey is XHIYXXLIBJWMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O4/c1-41-21-15-11-19(12-16-21)29(39)31-27(37-25-9-5-3-7-23(25)33-35-37)28(38-26-10-6-4-8-24(26)34-36-38)32-30(40)20-13-17-22(42-2)18-14-20/h3-18,27-28H,1-2H3,(H,31,39)(H,32,40).
What are the key properties of N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide?
N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide has a molecular weight of 562.59 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 10530945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).