tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate

C22H27N3O6 — CID 108920616

IUPACtert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CNC(=O)c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C22H27N3O6/c1-22(2,3)31-21(30)23-9-8-19(28)25-16-6-4-14(5-7-16)13-24-20(29)15-10-17(26)12-18(27)11-15/h4-7,10-12,26-27H,8-9,13H2,1-3H3,(H,23,30)(H,24,29)(H,25,28)
InChIKeyDZOCKJWFBFRGDN-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.88
Rot. Bonds7

About tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108920616) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108920616
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nametert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CNC(=O)c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C22H27N3O6/c1-22(2,3)31-21(30)23-9-8-19(28)25-16-6-4-14(5-7-16)13-24-20(29)15-10-17(26)12-18(27)11-15/h4-7,10-12,26-27H,8-9,13H2,1-3H3,(H,23,30)(H,24,29)(H,25,28)
InChIKeyDZOCKJWFBFRGDN-UHFFFAOYSA-N
XLogP2.88
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate 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

tert-butyl N-[3-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920615
tert-butyl N-[3-[4-[(naphthalene-1-carbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108920522
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920493
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920713
tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920439
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108920616) is tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CNC(=O)c2cc(O)cc(O)c2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is DZOCKJWFBFRGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-22(2,3)31-21(30)23-9-8-19(28)25-16-6-4-14(5-7-16)13-24-20(29)15-10-17(26)12-18(27)11-15/h4-7,10-12,26-27H,8-9,13H2,1-3H3,(H,23,30)(H,24,29)(H,25,28).
What are the key properties of tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 429.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).