[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate

C23H28ClNO7 — CID 76619034

IUPAC[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C(=O)OCCl
InChIInChI=1S/C23H28ClNO7/c1-6-23(17-10-8-7-9-11-17,25(2)22(27)32-15-24)14-31-21(26)16-12-18(28-3)20(30-5)19(13-16)29-4/h7-13H,6,14-15H2,1-5H3
InChIKeyVJMMMBPBGZMVGZ-UHFFFAOYSA-N
MW465.93 g/mol
LogP4.44
Rot. Bonds10

About [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate

[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate (PubChem CID 76619034) has the molecular formula C23H28ClNO7 and a molecular weight of 465.93 g/mol. Its IUPAC name is [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
PubChem CID76619034
Molecular FormulaC23H28ClNO7
Molecular Weight465.93 g/mol
Exact Mass465.16
IUPAC Name[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C(=O)OCCl
InChIInChI=1S/C23H28ClNO7/c1-6-23(17-10-8-7-9-11-17,25(2)22(27)32-15-24)14-31-21(26)16-12-18(28-3)20(30-5)19(13-16)29-4/h7-13H,6,14-15H2,1-5H3
InChIKeyVJMMMBPBGZMVGZ-UHFFFAOYSA-N
XLogP4.44
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate
CID 158635353
[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 71135580
carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 87318746
[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 177437376
[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid
CID 71737191
[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride
CID 175674676
[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate
CID 89313647
(4S)-4-(dimethylamino)-2,2-diphenyl-1-(3,4,5-trimethoxyphenyl)pentan-1-one
CID 154665977
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330

Frequently Asked Questions

What is the IUPAC name of [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate (CID 76619034) is [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate is CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C(=O)OCCl.
What is the InChIKey of [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The InChIKey is VJMMMBPBGZMVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO7/c1-6-23(17-10-8-7-9-11-17,25(2)22(27)32-15-24)14-31-21(26)16-12-18(28-3)20(30-5)19(13-16)29-4/h7-13H,6,14-15H2,1-5H3.
What are the key properties of [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate has a molecular weight of 465.93 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 76619034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).