4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid

C24H27N5O4 — CID 175187653

IUPAC4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid
SMILESCC(C(=O)N1CCC(C(=O)c2ccc3nnn(C)c3c2)CC1)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H27N5O4/c1-15(27(2)19-7-4-17(5-8-19)24(32)33)23(31)29-12-10-16(11-13-29)22(30)18-6-9-20-21(14-18)28(3)26-25-20/h4-9,14-16H,10-13H2,1-3H3,(H,32,33)
InChIKeyAPQGJDCYXKWZEJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.61
Rot. Bonds6

About 4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid

4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid (PubChem CID 175187653) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid
PubChem CID175187653
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid
SMILESCC(C(=O)N1CCC(C(=O)c2ccc3nnn(C)c3c2)CC1)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H27N5O4/c1-15(27(2)19-7-4-17(5-8-19)24(32)33)23(31)29-12-10-16(11-13-29)22(30)18-6-9-20-21(14-18)28(3)26-25-20/h4-9,14-16H,10-13H2,1-3H3,(H,32,33)
InChIKeyAPQGJDCYXKWZEJ-UHFFFAOYSA-N
XLogP2.61
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid?
The IUPAC name of 4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid (CID 175187653) is 4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid is CC(C(=O)N1CCC(C(=O)c2ccc3nnn(C)c3c2)CC1)N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid?
The InChIKey is APQGJDCYXKWZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-15(27(2)19-7-4-17(5-8-19)24(32)33)23(31)29-12-10-16(11-13-29)22(30)18-6-9-20-21(14-18)28(3)26-25-20/h4-9,14-16H,10-13H2,1-3H3,(H,32,33).
What are the key properties of 4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid?
4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid has a molecular weight of 449.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[1-[4-(3-methylbenzotriazole-5-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]benzoic acid is sourced from PubChem (CID 175187653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).