4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C26H25NO2 — CID 24855239

IUPAC4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1cccc(C)c1-c1cccc(CNc2ccc3c(c2)CC2C(C(=O)O)C32)c1
InChIInChI=1S/C26H25NO2/c1-15-5-3-6-16(2)23(15)18-8-4-7-17(11-18)14-27-20-9-10-21-19(12-20)13-22-24(21)25(22)26(28)29/h3-12,22,24-25,27H,13-14H2,1-2H3,(H,28,29)
InChIKeyLNXACZGVZUZYST-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.55
Rot. Bonds5

About 4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 24855239) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID24855239
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1cccc(C)c1-c1cccc(CNc2ccc3c(c2)CC2C(C(=O)O)C32)c1
InChIInChI=1S/C26H25NO2/c1-15-5-3-6-16(2)23(15)18-8-4-7-17(11-18)14-27-20-9-10-21-19(12-20)13-22-24(21)25(22)26(28)29/h3-12,22,24-25,27H,13-14H2,1-2H3,(H,28,29)
InChIKeyLNXACZGVZUZYST-UHFFFAOYSA-N
XLogP5.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of 4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 24855239) is 4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is Cc1cccc(C)c1-c1cccc(CNc2ccc3c(c2)CC2C(C(=O)O)C32)c1.
What is the InChIKey of 4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is LNXACZGVZUZYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-15-5-3-6-16(2)23(15)18-8-4-7-17(11-18)14-27-20-9-10-21-19(12-20)13-22-24(21)25(22)26(28)29/h3-12,22,24-25,27H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 24855239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).