3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid

C18H18N4O4 — CID 44591126

IUPAC3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid
SMILESCn1c(N)nc2c(Oc3ccc(C(=O)NCCC(=O)O)cc3)cccc21
InChIInChI=1S/C18H18N4O4/c1-22-13-3-2-4-14(16(13)21-18(22)19)26-12-7-5-11(6-8-12)17(25)20-10-9-15(23)24/h2-8H,9-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)
InChIKeyDEGSBCDGZXIDKC-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.15
Rot. Bonds6

About 3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid

3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid (PubChem CID 44591126) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid
PubChem CID44591126
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid
SMILESCn1c(N)nc2c(Oc3ccc(C(=O)NCCC(=O)O)cc3)cccc21
InChIInChI=1S/C18H18N4O4/c1-22-13-3-2-4-14(16(13)21-18(22)19)26-12-7-5-11(6-8-12)17(25)20-10-9-15(23)24/h2-8H,9-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)
InChIKeyDEGSBCDGZXIDKC-UHFFFAOYSA-N
XLogP2.15
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(4-quinolin-8-yloxybenzoyl)amino]propanoate
CID 59702180
4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde
CID 143381939
4-[[4-[2-(aminomethylideneamino)-3-ethenylphenoxy]benzoyl]amino]butanoic acid;ethane
CID 143381944
methyl 3-[[4-(4-methoxyphenoxy)benzoyl]amino]propanoate
CID 46989444
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-methylindole-2-carboxamide
CID 29130862
3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid
CID 108807821
N-(1-methylbenzimidazol-2-yl)-4-phenoxybenzamide
CID 72725713
(2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid
CID 162957734
1-N-(2-methoxyethyl)-4-N-(2-phenoxyphenyl)benzene-1,4-dicarboxamide
CID 109045227
3-[[4-(2-aminoquinolin-8-yl)oxybenzoyl]amino]propanoic acid;tert-butyl 3-[[4-(2-aminoquinolin-8-yl)oxybenzoyl]amino]propanoate;tert-butyl 3-[(4-methoxybenzoyl)amino]propanoate;tert-butyl 3-[(4-quinolin-8-yloxybenzoyl)amino]propanoate;1-hydroxyquinolin-1-ium;8-(4-isocyanophenoxy)quinoline;methane;quinolin-8-ol;4-quinolin-8-yloxybenzoic acid
CID 158182330
3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid
CID 139715406

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid (CID 44591126) is 3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid is Cn1c(N)nc2c(Oc3ccc(C(=O)NCCC(=O)O)cc3)cccc21.
What is the InChIKey of 3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid?
The InChIKey is DEGSBCDGZXIDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-22-13-3-2-4-14(16(13)21-18(22)19)26-12-7-5-11(6-8-12)17(25)20-10-9-15(23)24/h2-8H,9-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24).
What are the key properties of 3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid?
3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid has a molecular weight of 354.37 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxybenzoyl]amino]propanoic acid is sourced from PubChem (CID 44591126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).