(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid

C14H15N3O3 — CID 60940726

IUPAC(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C14H15N3O3/c18-13(6-7-14(19)20)15-8-3-9-17-10-16-11-4-1-2-5-12(11)17/h1-2,4-7,10H,3,8-9H2,(H,15,18)(H,19,20)/b7-6+
InChIKeyNPCXNBDCFRRVST-VOTSOKGWSA-N
MW273.29 g/mol
LogP1.18
Rot. Bonds6

About (E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid

(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid (PubChem CID 60940726) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
PubChem CID60940726
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C14H15N3O3/c18-13(6-7-14(19)20)15-8-3-9-17-10-16-11-4-1-2-5-12(11)17/h1-2,4-7,10H,3,8-9H2,(H,15,18)(H,19,20)/b7-6+
InChIKeyNPCXNBDCFRRVST-VOTSOKGWSA-N
XLogP1.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
2-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methylbutanamide
CID 61247629
(E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 25358407
1-amino-N-[3-(benzimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 61250242
4-(benzimidazol-1-yl)but-2-enoic acid
CID 76941121
N-[3-(benzimidazol-1-yl)propyl]-2-propan-2-yloxyacetamide
CID 47412640
6-(benzimidazol-1-yl)hexane-1-sulfonic acid
CID 18415223
N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide
CID 91956165
N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide
CID 51221971
N-[3-(benzimidazol-1-yl)propyl]-3-(3-methylphenyl)propanamide
CID 51277131

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid (CID 60940726) is (E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCCCn1cnc2ccccc21.
What is the InChIKey of (E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid?
The InChIKey is NPCXNBDCFRRVST-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13(6-7-14(19)20)15-8-3-9-17-10-16-11-4-1-2-5-12(11)17/h1-2,4-7,10H,3,8-9H2,(H,15,18)(H,19,20)/b7-6+.
What are the key properties of (E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid?
(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60940726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).