4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid

C18H22N2O4 — CID 157399195

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCc1cc(C(=O)O)nc2ccccc12
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)19-10-6-7-12-11-15(16(21)22)20-14-9-5-4-8-13(12)14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyBMYCBZILOXCNSX-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.39
Rot. Bonds5

About 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid (PubChem CID 157399195) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
PubChem CID157399195
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCc1cc(C(=O)O)nc2ccccc12
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)19-10-6-7-12-11-15(16(21)22)20-14-9-5-4-8-13(12)14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyBMYCBZILOXCNSX-UHFFFAOYSA-N
XLogP3.39
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate
CID 57437795
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
CID 69452864
tert-butyl N-[4-(hydroxymethyl)quinolin-2-yl]carbamate
CID 118669396
tert-butyl N-[3-[2-(2-hydroxyethylamino)phenyl]propyl]carbamate
CID 123143474
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
CID 177053270
tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
CID 57162552
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
4-(2-phenylethyl)quinoline-2-carboxylic acid;hydrochloride
CID 157400114
tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
CID 103204542
tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate
CID 102371145

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid (CID 157399195) is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid is CC(C)(C)OC(=O)NCCCc1cc(C(=O)O)nc2ccccc12.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid?
The InChIKey is BMYCBZILOXCNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)19-10-6-7-12-11-15(16(21)22)20-14-9-5-4-8-13(12)14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 157399195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).