4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid

C18H24N4O3 — CID 122021330

IUPAC4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCCn1c(C2CCCN2C(=O)NCCCC(=O)O)nc2ccccc21
InChIInChI=1S/C18H24N4O3/c1-2-21-14-8-4-3-7-13(14)20-17(21)15-9-6-12-22(15)18(25)19-11-5-10-16(23)24/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,19,25)(H,23,24)
InChIKeyMAOUGIQDCDGCDM-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.77
Rot. Bonds6

About 4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid

4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 122021330) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID122021330
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCCn1c(C2CCCN2C(=O)NCCCC(=O)O)nc2ccccc21
InChIInChI=1S/C18H24N4O3/c1-2-21-14-8-4-3-7-13(14)20-17(21)15-9-6-12-22(15)18(25)19-11-5-10-16(23)24/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,19,25)(H,23,24)
InChIKeyMAOUGIQDCDGCDM-UHFFFAOYSA-N
XLogP2.77
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1-ethylbenzimidazol-2-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide
CID 95310410
2-(1-ethylbenzimidazol-2-yl)-N-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 86880650
2-(cyclopropylmethylamino)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119872625
3-amino-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 119872639
2-cyclopentyloxy-1-[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95286829
4-[(2-naphthalen-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122021478
5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124684072
1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119872644
[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 124592970
4-[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 95278101
[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 52851870
1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92721055

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid (CID 122021330) is 4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid is CCn1c(C2CCCN2C(=O)NCCCC(=O)O)nc2ccccc21.
What is the InChIKey of 4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is MAOUGIQDCDGCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-2-21-14-8-4-3-7-13(14)20-17(21)15-9-6-12-22(15)18(25)19-11-5-10-16(23)24/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,19,25)(H,23,24).
What are the key properties of 4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid?
4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 344.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).