methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate

C14H18N2O2 — CID 99991101

IUPACmethyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/C14H18N2O2/c1-9(2)14-15-11-6-4-10(8-12(11)16-14)5-7-13(17)18-3/h4,6,8-9H,5,7H2,1-3H3,(H,15,16)
InChIKeyRWNCVNZCBQQERM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate

methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate (PubChem CID 99991101) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
PubChem CID99991101
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/C14H18N2O2/c1-9(2)14-15-11-6-4-10(8-12(11)16-14)5-7-13(17)18-3/h4,6,8-9H,5,7H2,1-3H3,(H,15,16)
InChIKeyRWNCVNZCBQQERM-UHFFFAOYSA-N
XLogP2.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate
CID 110785722
methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate
CID 122513917
2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanol
CID 82491889
2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid
CID 112519291
N-(3-chloro-4-methoxyphenyl)-3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide
CID 53131328
N-(2-methoxyethyl)-2-(2-propan-2-yl-3H-benzimidazol-5-yl)acetamide
CID 110772819
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]pentanamide
CID 110791570
N-methyl-1-(2-propan-2-yl-3H-benzimidazol-5-yl)methanamine
CID 82491783
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]cyclopropanecarboxamide
CID 110791569
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid
CID 82498520
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]ethanesulfonamide
CID 110791583
3-methyl-N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]butanamide
CID 110785720

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate?
The IUPAC name of methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate (CID 99991101) is methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate?
The canonical SMILES for methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate is COC(=O)CCc1ccc2nc(C(C)C)[nH]c2c1.
What is the InChIKey of methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate?
The InChIKey is RWNCVNZCBQQERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(2)14-15-11-6-4-10(8-12(11)16-14)5-7-13(17)18-3/h4,6,8-9H,5,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate?
methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate has a molecular weight of 246.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate is sourced from PubChem (CID 99991101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).