methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate

C16H23N3O2 — CID 82067547

IUPACmethyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate
SMILESCCC(CC)c1nc2c(N)cccc2n1C(C)C(=O)OC
InChIInChI=1S/C16H23N3O2/c1-5-11(6-2)15-18-14-12(17)8-7-9-13(14)19(15)10(3)16(20)21-4/h7-11H,5-6,17H2,1-4H3
InChIKeySBQOPZATSUHJHP-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.26
Rot. Bonds5

About methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate

methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate (PubChem CID 82067547) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate
PubChem CID82067547
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namemethyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate
SMILESCCC(CC)c1nc2c(N)cccc2n1C(C)C(=O)OC
InChIInChI=1S/C16H23N3O2/c1-5-11(6-2)15-18-14-12(17)8-7-9-13(14)19(15)10(3)16(20)21-4/h7-11H,5-6,17H2,1-4H3
InChIKeySBQOPZATSUHJHP-UHFFFAOYSA-N
XLogP3.26
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)acetic acid
CID 82067548
2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)-N-methylacetamide
CID 82067572
propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate
CID 82067433
2-methoxyethyl 2-(4-amino-2-ethylbenzimidazol-1-yl)propanoate
CID 82067218
methyl 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]propanoate
CID 61499707
2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)-N-propylacetamide
CID 82067573
butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
CID 82067301
2-pentan-3-yl-1-propylbenzimidazol-4-amine
CID 82067555
2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate
CID 82068237
3-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propan-1-ol
CID 82067574
ethyl 2-(4-amino-2-methylbenzimidazol-1-yl)butanoate
CID 82067094
butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
CID 82067291

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate?
The IUPAC name of methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate (CID 82067547) is methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate?
The canonical SMILES for methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate is CCC(CC)c1nc2c(N)cccc2n1C(C)C(=O)OC.
What is the InChIKey of methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate?
The InChIKey is SBQOPZATSUHJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-11(6-2)15-18-14-12(17)8-7-9-13(14)19(15)10(3)16(20)21-4/h7-11H,5-6,17H2,1-4H3.
What are the key properties of methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate?
methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate has a molecular weight of 289.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate is sourced from PubChem (CID 82067547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).