methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate

C21H26N2O4 — CID 21191174

IUPACmethyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(NCCNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-12-11-22-18-10-6-8-16(14-18)15-7-5-9-17(13-15)19(24)26-4/h5-10,13-14,22H,11-12H2,1-4H3,(H,23,25)
InChIKeyTVBGQAARBZPLBR-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.08
Rot. Bonds6

About methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate

methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate (PubChem CID 21191174) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
PubChem CID21191174
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(NCCNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-12-11-22-18-10-6-8-16(14-18)15-7-5-9-17(13-15)19(24)26-4/h5-10,13-14,22H,11-12H2,1-4H3,(H,23,25)
InChIKeyTVBGQAARBZPLBR-UHFFFAOYSA-N
XLogP4.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate 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

methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
tert-butyl N-[2-[3-(diethylcarbamoyl)anilino]ethyl]carbamate
CID 113268202
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399
tert-butyl N-[2-[3-(1,3-oxazol-5-yl)anilino]ethyl]carbamate
CID 103818671
methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate
CID 163738674
methyl 3-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]benzoate
CID 161118645
tert-butyl N-[2-[3-(3-carbamoylphenyl)phenyl]ethyl]carbamate
CID 59316412
tert-butyl azulene-5-carboxylate
CID 67371592
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate?
The IUPAC name of methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate (CID 21191174) is methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate?
The canonical SMILES for methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate is COC(=O)c1cccc(-c2cccc(NCCNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate?
The InChIKey is TVBGQAARBZPLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-12-11-22-18-10-6-8-16(14-18)15-7-5-9-17(13-15)19(24)26-4/h5-10,13-14,22H,11-12H2,1-4H3,(H,23,25).
What are the key properties of methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate?
methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate has a molecular weight of 370.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate is sourced from PubChem (CID 21191174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).