2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid

C21H34N2O3 — CID 102078979

IUPAC2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid
SMILESCC(C)N(C(C)C)C(C(=O)c1ccccc1C(=O)O)N(C(C)C)C(C)C
InChIInChI=1S/C21H34N2O3/c1-13(2)22(14(3)4)20(23(15(5)6)16(7)8)19(24)17-11-9-10-12-18(17)21(25)26/h9-16,20H,1-8H3,(H,25,26)
InChIKeyRFOAIYYNWTYWSU-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.13
Rot. Bonds9

About 2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid

2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid (PubChem CID 102078979) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid.

Molecular Properties

Compound Name2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid
PubChem CID102078979
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid
SMILESCC(C)N(C(C)C)C(C(=O)c1ccccc1C(=O)O)N(C(C)C)C(C)C
InChIInChI=1S/C21H34N2O3/c1-13(2)22(14(3)4)20(23(15(5)6)16(7)8)19(24)17-11-9-10-12-18(17)21(25)26/h9-16,20H,1-8H3,(H,25,26)
InChIKeyRFOAIYYNWTYWSU-UHFFFAOYSA-N
XLogP4.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 174469049
CID 174469049
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
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magnesium;phthalic acid;dichloride
CID 22501626
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid?
The IUPAC name of 2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid (CID 102078979) is 2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid.
What is the SMILES notation for 2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid?
The canonical SMILES for 2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid is CC(C)N(C(C)C)C(C(=O)c1ccccc1C(=O)O)N(C(C)C)C(C)C.
What is the InChIKey of 2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid?
The InChIKey is RFOAIYYNWTYWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-13(2)22(14(3)4)20(23(15(5)6)16(7)8)19(24)17-11-9-10-12-18(17)21(25)26/h9-16,20H,1-8H3,(H,25,26).
What are the key properties of 2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid?
2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid is sourced from PubChem (CID 102078979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).