butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate

C17H25N3O2 — CID 82067291

IUPACbutyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
SMILESCCCCOC(=O)C(C)n1c(CCC)nc2c(N)cccc21
InChIInChI=1S/C17H25N3O2/c1-4-6-11-22-17(21)12(3)20-14-10-7-9-13(18)16(14)19-15(20)8-5-2/h7,9-10,12H,4-6,8,11,18H2,1-3H3
InChIKeyOBXGTNHFDBNSPT-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.48
Rot. Bonds7

About butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate

butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate (PubChem CID 82067291) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
PubChem CID82067291
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Namebutyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
SMILESCCCCOC(=O)C(C)n1c(CCC)nc2c(N)cccc21
InChIInChI=1S/C17H25N3O2/c1-4-6-11-22-17(21)12(3)20-14-10-7-9-13(18)16(14)19-15(20)8-5-2/h7,9-10,12H,4-6,8,11,18H2,1-3H3
InChIKeyOBXGTNHFDBNSPT-UHFFFAOYSA-N
XLogP3.48
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-(4-amino-2-ethylbenzimidazol-1-yl)propanoate
CID 82067218
propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
CID 82068229
2-(4-amino-2-propylbenzimidazol-1-yl)acetic acid
CID 67202043
methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate
CID 82067547
2-(2-methylpropyl)-1-pentylbenzimidazol-4-amine
CID 82067689
butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 82345287
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
1-butyl-2-(2-methylpropyl)benzimidazol-4-amine
CID 82067688
ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
CID 82068224
ethyl 2-(4-amino-2-methylbenzimidazol-1-yl)butanoate
CID 82067094
3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid
CID 82067392
2-(aminomethyl)-1-propan-2-ylbenzimidazol-4-amine
CID 84777995

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate?
The IUPAC name of butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate (CID 82067291) is butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate.
What is the SMILES notation for butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate?
The canonical SMILES for butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate is CCCCOC(=O)C(C)n1c(CCC)nc2c(N)cccc21.
What is the InChIKey of butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate?
The InChIKey is OBXGTNHFDBNSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-4-6-11-22-17(21)12(3)20-14-10-7-9-13(18)16(14)19-15(20)8-5-2/h7,9-10,12H,4-6,8,11,18H2,1-3H3.
What are the key properties of butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate?
butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate has a molecular weight of 303.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate is sourced from PubChem (CID 82067291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).