tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate

C23H30N2O4 — CID 22994176

IUPACtert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate
SMILESCOc1cc(CC(=O)Nc2ccc(C(C)CC(=O)OC(C)(C)C)cc2)ccc1N
InChIInChI=1S/C23H30N2O4/c1-15(12-22(27)29-23(2,3)4)17-7-9-18(10-8-17)25-21(26)14-16-6-11-19(24)20(13-16)28-5/h6-11,13,15H,12,14,24H2,1-5H3,(H,25,26)
InChIKeyDZVPUTQRZDOQEI-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.29
Rot. Bonds7

About tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate

tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate (PubChem CID 22994176) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate
PubChem CID22994176
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nametert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate
SMILESCOc1cc(CC(=O)Nc2ccc(C(C)CC(=O)OC(C)(C)C)cc2)ccc1N
InChIInChI=1S/C23H30N2O4/c1-15(12-22(27)29-23(2,3)4)17-7-9-18(10-8-17)25-21(26)14-16-6-11-19(24)20(13-16)28-5/h6-11,13,15H,12,14,24H2,1-5H3,(H,25,26)
InChIKeyDZVPUTQRZDOQEI-UHFFFAOYSA-N
XLogP4.29
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate
CID 22994266
N-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 7741769
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
CID 58288302
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
(2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301724
2-(4-amino-3-methoxyphenyl)-N,N-dimethylacetamide
CID 130276414
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705633
N-[4-[1-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]ethyl]phenyl]propanamide
CID 55656016
2-(3-methoxy-4-methylphenyl)-N-(4-methoxy-3-methylphenyl)acetamide
CID 87032377
4-[[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]amino]benzamide
CID 110767597

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate?
The IUPAC name of tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate (CID 22994176) is tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate.
What is the SMILES notation for tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate?
The canonical SMILES for tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate is COc1cc(CC(=O)Nc2ccc(C(C)CC(=O)OC(C)(C)C)cc2)ccc1N.
What is the InChIKey of tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate?
The InChIKey is DZVPUTQRZDOQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-15(12-22(27)29-23(2,3)4)17-7-9-18(10-8-17)25-21(26)14-16-6-11-19(24)20(13-16)28-5/h6-11,13,15H,12,14,24H2,1-5H3,(H,25,26).
What are the key properties of tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate?
tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate has a molecular weight of 398.50 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate is sourced from PubChem (CID 22994176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).