2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide

C20H21N7O2 — CID 140862573

IUPAC2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide
SMILESCOc1cccc2nc(N)n(C/C=C/Cn3c(N)nc4cc(C(N)=O)ccc43)c12
InChIInChI=1S/C20H21N7O2/c1-29-16-6-4-5-13-17(16)27(20(23)24-13)10-3-2-9-26-15-8-7-12(18(21)28)11-14(15)25-19(26)22/h2-8,11H,9-10H2,1H3,(H2,21,28)(H2,22,25)(H2,23,24)/b3-2+
InChIKeyOKUONIADPSDDEH-NSCUHMNNSA-N
MW391.44 g/mol
LogP1.91
Rot. Bonds6

About 2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide

2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide (PubChem CID 140862573) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide
PubChem CID140862573
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide
SMILESCOc1cccc2nc(N)n(C/C=C/Cn3c(N)nc4cc(C(N)=O)ccc43)c12
InChIInChI=1S/C20H21N7O2/c1-29-16-6-4-5-13-17(16)27(20(23)24-13)10-3-2-9-26-15-8-7-12(18(21)28)11-14(15)25-19(26)22/h2-8,11H,9-10H2,1H3,(H2,21,28)(H2,22,25)(H2,23,24)/b3-2+
InChIKeyOKUONIADPSDDEH-NSCUHMNNSA-N
XLogP1.91
TPSA140.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide
CID 140862536
methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide
CID 140862551
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane
CID 160680478
2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide
CID 154942446
2-amino-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide;dihydrobromide
CID 131986658
methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide
CID 175920013
2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
CID 145380489
2-amino-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide
CID 164903398
tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate
CID 171430624
3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate
CID 175090171
methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate
CID 168843804
2-(2-chloro-7-methoxybenzimidazol-1-yl)acetic acid
CID 84800608

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide (CID 140862573) is 2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide is COc1cccc2nc(N)n(C/C=C/Cn3c(N)nc4cc(C(N)=O)ccc43)c12.
What is the InChIKey of 2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide?
The InChIKey is OKUONIADPSDDEH-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-29-16-6-4-5-13-17(16)27(20(23)24-13)10-3-2-9-26-15-8-7-12(18(21)28)11-14(15)25-19(26)22/h2-8,11H,9-10H2,1H3,(H2,21,28)(H2,22,25)(H2,23,24)/b3-2+.
What are the key properties of 2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide?
2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 140862573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).