methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate

C19H30N2O4 — CID 113352366

IUPACmethyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H30N2O4/c1-13(2)16(21-18(23)25-19(3,4)5)12-20-11-14-9-7-8-10-15(14)17(22)24-6/h7-10,13,16,20H,11-12H2,1-6H3,(H,21,23)
InChIKeyYKAJAPVJBNGNOH-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.11
Rot. Bonds7

About methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate

methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate (PubChem CID 113352366) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate
PubChem CID113352366
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Namemethyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H30N2O4/c1-13(2)16(21-18(23)25-19(3,4)5)12-20-11-14-9-7-8-10-15(14)17(22)24-6/h7-10,13,16,20H,11-12H2,1-6H3,(H,21,23)
InChIKeyYKAJAPVJBNGNOH-UHFFFAOYSA-N
XLogP3.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-3-methyl-1-[(2-methylphenyl)methylamino]pentan-2-yl]carbamate
CID 142664864
tert-butyl N-[3-methyl-1-(1H-pyrrol-2-ylmethylamino)butan-2-yl]carbamate
CID 103578618
tert-butyl N-[1-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248714
tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 95770355
methyl 2-[(2-methylbutylamino)methyl]benzoate
CID 62693703
tert-butyl N-[(2R)-3-methyl-1-[(2-phenylacetyl)amino]butan-2-yl]carbamate
CID 86611436
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872055
tert-butyl N-[1-[(6-methoxy-3-pyridinyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 105007225
methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
CID 79547520
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate
CID 86956665

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate (CID 113352366) is methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate is COC(=O)c1ccccc1CNCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate?
The InChIKey is YKAJAPVJBNGNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-13(2)16(21-18(23)25-19(3,4)5)12-20-11-14-9-7-8-10-15(14)17(22)24-6/h7-10,13,16,20H,11-12H2,1-6H3,(H,21,23).
What are the key properties of methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate?
methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate has a molecular weight of 350.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate is sourced from PubChem (CID 113352366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).