2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid

C14H19N3O2 — CID 112519291

IUPAC2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid
SMILESCC(C)c1nc2ccc(CCNCC(=O)O)cc2[nH]1
InChIInChI=1S/C14H19N3O2/c1-9(2)14-16-11-4-3-10(7-12(11)17-14)5-6-15-8-13(18)19/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMOIBXDXYUVFMHU-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.90
Rot. Bonds6

About 2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid

2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid (PubChem CID 112519291) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid
PubChem CID112519291
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid
SMILESCC(C)c1nc2ccc(CCNCC(=O)O)cc2[nH]1
InChIInChI=1S/C14H19N3O2/c1-9(2)14-16-11-4-3-10(7-12(11)17-14)5-6-15-8-13(18)19/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMOIBXDXYUVFMHU-UHFFFAOYSA-N
XLogP1.90
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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]cyclopropanecarboxamide
CID 110791569
methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
CID 99991101
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]ethanesulfonamide
CID 110791583
2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanol
CID 82491889
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]pentanamide
CID 110791570
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]pyridine-2-carboxamide
CID 110796141
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]benzamide
CID 110785727
N-(2-acetamidoethyl)-2-(2-propan-2-yl-3H-benzimidazol-5-yl)acetamide
CID 110772843
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid
CID 98034048
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]-1,3-thiazolidine-4-carboxamide
CID 110796144

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid?
The IUPAC name of 2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid (CID 112519291) is 2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid.
What is the SMILES notation for 2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid?
The canonical SMILES for 2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid is CC(C)c1nc2ccc(CCNCC(=O)O)cc2[nH]1.
What is the InChIKey of 2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid?
The InChIKey is MOIBXDXYUVFMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9(2)14-16-11-4-3-10(7-12(11)17-14)5-6-15-8-13(18)19/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid?
2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid has a molecular weight of 261.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid is sourced from PubChem (CID 112519291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).