2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid

C15H21N3O3 — CID 106034983

IUPAC2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(C)N(C)CCCNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H21N3O3/c1-10(2)18(3)8-4-7-16-15-17-12-6-5-11(14(19)20)9-13(12)21-15/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyVCWMDEXQFKQKKT-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.67
Rot. Bonds7

About 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid

2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 106034983) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID106034983
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(C)N(C)CCCNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H21N3O3/c1-10(2)18(3)8-4-7-16-15-17-12-6-5-11(14(19)20)9-13(12)21-15/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyVCWMDEXQFKQKKT-UHFFFAOYSA-N
XLogP2.67
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine
CID 79890125
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735
2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691561
3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 102822571
2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690721

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid (CID 106034983) is 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid is CC(C)N(C)CCCNc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is VCWMDEXQFKQKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10(2)18(3)8-4-7-16-15-17-12-6-5-11(14(19)20)9-13(12)21-15/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid?
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 106034983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).