2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid

C24H27NO4 — CID 122670126

IUPAC2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC2CC2)c2ccc(C)c(C)c2)ccc1C(=O)C1CC1C(=O)O
InChIInChI=1S/C24H27NO4/c1-14-4-7-17(10-15(14)2)25(13-16-5-6-16)18-8-9-19(22(11-18)29-3)23(26)20-12-21(20)24(27)28/h4,7-11,16,20-21H,5-6,12-13H2,1-3H3,(H,27,28)
InChIKeyHYAQXBPDSJIQND-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.76
Rot. Bonds8

About 2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid

2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid (PubChem CID 122670126) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid
PubChem CID122670126
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC2CC2)c2ccc(C)c(C)c2)ccc1C(=O)C1CC1C(=O)O
InChIInChI=1S/C24H27NO4/c1-14-4-7-17(10-15(14)2)25(13-16-5-6-16)18-8-9-19(22(11-18)29-3)23(26)20-12-21(20)24(27)28/h4,7-11,16,20-21H,5-6,12-13H2,1-3H3,(H,27,28)
InChIKeyHYAQXBPDSJIQND-UHFFFAOYSA-N
XLogP4.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid (CID 122670126) is 2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid is COc1cc(N(CC2CC2)c2ccc(C)c(C)c2)ccc1C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HYAQXBPDSJIQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-14-4-7-17(10-15(14)2)25(13-16-5-6-16)18-8-9-19(22(11-18)29-3)23(26)20-12-21(20)24(27)28/h4,7-11,16,20-21H,5-6,12-13H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid?
2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-(cyclopropylmethyl)-3,4-dimethylanilino]-2-methoxybenzoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122670126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).