[4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride

C27H25ClN6O4 — CID 175469942

IUPAC[4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc(CNC(=O)C(c2ccc(-c3cnc[nH]3)cc2)n2nnc3ccccc32)ccc1OC(C)=O.Cl
InChIInChI=1S/C27H24N6O4.ClH/c1-17(34)37-24-12-7-18(13-25(24)36-2)14-29-27(35)26(33-23-6-4-3-5-21(23)31-32-33)20-10-8-19(9-11-20)22-15-28-16-30-22;/h3-13,15-16,26H,14H2,1-2H3,(H,28,30)(H,29,35);1H
InChIKeyHFFMWYYVMDSLIL-UHFFFAOYSA-N
MW532.99 g/mol
LogP4.08
Rot. Bonds8

About [4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride

[4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride (PubChem CID 175469942) has the molecular formula C27H25ClN6O4 and a molecular weight of 532.99 g/mol. Its IUPAC name is [4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride
PubChem CID175469942
Molecular FormulaC27H25ClN6O4
Molecular Weight532.99 g/mol
Exact Mass532.16
IUPAC Name[4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc(CNC(=O)C(c2ccc(-c3cnc[nH]3)cc2)n2nnc3ccccc32)ccc1OC(C)=O.Cl
InChIInChI=1S/C27H24N6O4.ClH/c1-17(34)37-24-12-7-18(13-25(24)36-2)14-29-27(35)26(33-23-6-4-3-5-21(23)31-32-33)20-10-8-19(9-11-20)22-15-28-16-30-22;/h3-13,15-16,26H,14H2,1-2H3,(H,28,30)(H,29,35);1H
InChIKeyHFFMWYYVMDSLIL-UHFFFAOYSA-N
XLogP4.08
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.99
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 171770171
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxypropanamide
CID 106111327
2-(benzotriazol-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 46421001
2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide
CID 47042658
2-(benzotriazol-1-yl)-N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 171770306
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)-3-pyridin-3-ylpropanamide
CID 110296450
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 27736284
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080
5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
CID 71900117
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 41091476
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride (CID 175469942) is [4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride is COc1cc(CNC(=O)C(c2ccc(-c3cnc[nH]3)cc2)n2nnc3ccccc32)ccc1OC(C)=O.Cl.
What is the InChIKey of [4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride?
The InChIKey is HFFMWYYVMDSLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4.ClH/c1-17(34)37-24-12-7-18(13-25(24)36-2)14-29-27(35)26(33-23-6-4-3-5-21(23)31-32-33)20-10-8-19(9-11-20)22-15-28-16-30-22;/h3-13,15-16,26H,14H2,1-2H3,(H,28,30)(H,29,35);1H.
What are the key properties of [4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride?
[4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride has a molecular weight of 532.99 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(benzotriazol-1-yl)-2-[4-(1H-imidazol-5-yl)phenyl]acetyl]amino]methyl]-2-methoxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 175469942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).