methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate

C14H19N3O2 — CID 115253018

IUPACmethyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate
SMILESCCC(CNc1ccc2nc(C)[nH]c2c1)C(=O)OC
InChIInChI=1S/C14H19N3O2/c1-4-10(14(18)19-3)8-15-11-5-6-12-13(7-11)17-9(2)16-12/h5-7,10,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyUQRWSCWWGWNVEI-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.48
Rot. Bonds5

About methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate

methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate (PubChem CID 115253018) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate
PubChem CID115253018
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate
SMILESCCC(CNc1ccc2nc(C)[nH]c2c1)C(=O)OC
InChIInChI=1S/C14H19N3O2/c1-4-10(14(18)19-3)8-15-11-5-6-12-13(7-11)17-9(2)16-12/h5-7,10,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyUQRWSCWWGWNVEI-UHFFFAOYSA-N
XLogP2.48
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate with MolForge

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Related Compounds

(2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 79024217
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805
2,2-dimethyl-N'-(2-methyl-3H-benzimidazol-5-yl)propane-1,3-diamine
CID 115199843
2-methyl-3-(methylamino)-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 79195442
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzamide
CID 43791195
2-(butan-2-ylamino)-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 60853212
N-[(2-ethylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 62392283
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579
4-amino-2,2-dimethyl-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 115156908
2,2-difluoro-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 103515060
3-methyl-1-N-(2-methyl-3H-benzimidazol-5-yl)butane-1,3-diamine
CID 115200406
N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide
CID 61250337

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate?
The IUPAC name of methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate (CID 115253018) is methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate.
What is the SMILES notation for methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate?
The canonical SMILES for methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate is CCC(CNc1ccc2nc(C)[nH]c2c1)C(=O)OC.
What is the InChIKey of methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate?
The InChIKey is UQRWSCWWGWNVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-10(14(18)19-3)8-15-11-5-6-12-13(7-11)17-9(2)16-12/h5-7,10,15H,4,8H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate?
methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate has a molecular weight of 261.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate is sourced from PubChem (CID 115253018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).