4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid

C15H22N2O4 — CID 107241445

IUPAC4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-9-8-16-10-11-4-6-12(7-5-11)13(18)19/h4-7,16H,8-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCHUXULYDLIAPIV-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.00
Rot. Bonds6

About 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid (PubChem CID 107241445) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
PubChem CID107241445
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-9-8-16-10-11-4-6-12(7-5-11)13(18)19/h4-7,16H,8-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCHUXULYDLIAPIV-UHFFFAOYSA-N
XLogP2.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
CID 84556078
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid
CID 107249964
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
CID 103740145
4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
CID 83109931
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate
CID 155247852
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122
tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
CID 66813812
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid (CID 107241445) is 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid is CC(C)(C)OC(=O)NCCNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid?
The InChIKey is CHUXULYDLIAPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-9-8-16-10-11-4-6-12(7-5-11)13(18)19/h4-7,16H,8-10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid?
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid is sourced from PubChem (CID 107241445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).