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

C17H25N3O2 — CID 82067301

IUPACbutan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
SMILESCCCc1nc2c(N)cccc2n1C(C)C(=O)OC(C)CC
InChIInChI=1S/C17H25N3O2/c1-5-8-15-19-16-13(18)9-7-10-14(16)20(15)12(4)17(21)22-11(3)6-2/h7,9-12H,5-6,8,18H2,1-4H3
InChIKeyLTSZLQSDDPHLOZ-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.47
Rot. Bonds6

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

butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate (PubChem CID 82067301) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Namebutan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
PubChem CID82067301
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Namebutan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
SMILESCCCc1nc2c(N)cccc2n1C(C)C(=O)OC(C)CC
InChIInChI=1S/C17H25N3O2/c1-5-8-15-19-16-13(18)9-7-10-14(16)20(15)12(4)17(21)22-11(3)6-2/h7,9-12H,5-6,8,18H2,1-4H3
InChIKeyLTSZLQSDDPHLOZ-UHFFFAOYSA-N
XLogP3.47
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.47
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

butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
CID 82067291
2-methoxyethyl 2-(4-amino-2-ethylbenzimidazol-1-yl)propanoate
CID 82067218
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-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate
CID 82068237
ethyl 2-(4-amino-2-methylbenzimidazol-1-yl)butanoate
CID 82067094
ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
CID 82068224
butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate
CID 82359536
propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate
CID 82067433
propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
CID 82068229
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate
CID 82067665

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate?
The IUPAC name of butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate (CID 82067301) is butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate.
What is the SMILES notation for butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate?
The canonical SMILES for butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate is CCCc1nc2c(N)cccc2n1C(C)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate?
The InChIKey is LTSZLQSDDPHLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-5-8-15-19-16-13(18)9-7-10-14(16)20(15)12(4)17(21)22-11(3)6-2/h7,9-12H,5-6,8,18H2,1-4H3.
What are the key properties of butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate?
butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate has a molecular weight of 303.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate is sourced from PubChem (CID 82067301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).