3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid

C19H21N3O2 — CID 122032985

IUPAC3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid
SMILESCn1c(C(C)(C)NCc2cccc(C(=O)O)c2)nc2ccccc21
InChIInChI=1S/C19H21N3O2/c1-19(2,18-21-15-9-4-5-10-16(15)22(18)3)20-12-13-7-6-8-14(11-13)17(23)24/h4-11,20H,12H2,1-3H3,(H,23,24)
InChIKeyKSOIRFMCURGOQP-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.30
Rot. Bonds5

About 3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid

3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid (PubChem CID 122032985) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid
PubChem CID122032985
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid
SMILESCn1c(C(C)(C)NCc2cccc(C(=O)O)c2)nc2ccccc21
InChIInChI=1S/C19H21N3O2/c1-19(2,18-21-15-9-4-5-10-16(15)22(18)3)20-12-13-7-6-8-14(11-13)17(23)24/h4-11,20H,12H2,1-3H3,(H,23,24)
InChIKeyKSOIRFMCURGOQP-UHFFFAOYSA-N
XLogP3.30
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
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3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
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3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
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N-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2,6-bis(phenylsulfanyl)benzamide
CID 132574356
3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid
CID 122034541
3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid (CID 122032985) is 3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid is Cn1c(C(C)(C)NCc2cccc(C(=O)O)c2)nc2ccccc21.
What is the InChIKey of 3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid?
The InChIKey is KSOIRFMCURGOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-19(2,18-21-15-9-4-5-10-16(15)22(18)3)20-12-13-7-6-8-14(11-13)17(23)24/h4-11,20H,12H2,1-3H3,(H,23,24).
What are the key properties of 3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid?
3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid has a molecular weight of 323.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 122032985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).