methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate

C15H21N3O2 — CID 87324396

IUPACmethyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate
SMILESCCn1c(C(C)N)nc2ccc(CCC(=O)OC)cc21
InChIInChI=1S/C15H21N3O2/c1-4-18-13-9-11(6-8-14(19)20-3)5-7-12(13)17-15(18)10(2)16/h5,7,9-10H,4,6,8,16H2,1-3H3
InChIKeyCTAGKBMGZCEVMI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate

methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate (PubChem CID 87324396) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate
PubChem CID87324396
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Namemethyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate
SMILESCCn1c(C(C)N)nc2ccc(CCC(=O)OC)cc21
InChIInChI=1S/C15H21N3O2/c1-4-18-13-9-11(6-8-14(19)20-3)5-7-12(13)17-15(18)10(2)16/h5,7,9-10H,4,6,8,16H2,1-3H3
InChIKeyCTAGKBMGZCEVMI-UHFFFAOYSA-N
XLogP2.18
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-ethyl-5,6-dimethoxybenzimidazol-2-yl)ethanamine
CID 74554180
1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 59177162
methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
CID 99991101
ethane;methyl 3-(1-ethylindol-2-yl)propanoate
CID 91236893
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate
CID 55091800
N-[1-[1-ethyl-6-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 68810030
(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine
CID 54758434
4-amino-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pentanamide
CID 120565069
ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate
CID 134642024
[1-(6-bromo-1-ethylbenzimidazol-2-yl)-3-methylbutyl] carbamate
CID 67249569
methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate
CID 119112027

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate (CID 87324396) is methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate is CCn1c(C(C)N)nc2ccc(CCC(=O)OC)cc21.
What is the InChIKey of methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate?
The InChIKey is CTAGKBMGZCEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-18-13-9-11(6-8-14(19)20-3)5-7-12(13)17-15(18)10(2)16/h5,7,9-10H,4,6,8,16H2,1-3H3.
What are the key properties of methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate?
methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate has a molecular weight of 275.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-aminoethyl)-3-ethylbenzimidazol-5-yl]propanoate is sourced from PubChem (CID 87324396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).