4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid

C18H21N3O2 — CID 68781105

IUPAC4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid
SMILESCNC1(CN(C)c2cncc(-c3ccc(C(=O)O)cc3)c2)CC1
InChIInChI=1S/C18H21N3O2/c1-19-18(7-8-18)12-21(2)16-9-15(10-20-11-16)13-3-5-14(6-4-13)17(22)23/h3-6,9-11,19H,7-8,12H2,1-2H3,(H,22,23)
InChIKeyTUBOGFHRJSIVSF-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.63
Rot. Bonds6

About 4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid

4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid (PubChem CID 68781105) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid
PubChem CID68781105
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid
SMILESCNC1(CN(C)c2cncc(-c3ccc(C(=O)O)cc3)c2)CC1
InChIInChI=1S/C18H21N3O2/c1-19-18(7-8-18)12-21(2)16-9-15(10-20-11-16)13-3-5-14(6-4-13)17(22)23/h3-6,9-11,19H,7-8,12H2,1-2H3,(H,22,23)
InChIKeyTUBOGFHRJSIVSF-UHFFFAOYSA-N
XLogP2.63
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid (CID 68781105) is 4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid is CNC1(CN(C)c2cncc(-c3ccc(C(=O)O)cc3)c2)CC1.
What is the InChIKey of 4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid?
The InChIKey is TUBOGFHRJSIVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-19-18(7-8-18)12-21(2)16-9-15(10-20-11-16)13-3-5-14(6-4-13)17(22)23/h3-6,9-11,19H,7-8,12H2,1-2H3,(H,22,23).
What are the key properties of 4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid?
4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid has a molecular weight of 311.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[methyl-[[1-(methylamino)cyclopropyl]methyl]amino]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 68781105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).