2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane

C23H27N9 — CID 143149139

IUPAC2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane
SMILESCC.[H]/N=C(N)/C(C=C)=C/c1nc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)[nH]2)[nH]c1C
InChIInChI=1S/C21H21N9.C2H6/c1-3-11(18(22)23)8-16-10(2)26-20(29-16)14-6-7-15(27-14)21-28-13-5-4-12(19(24)25)9-17(13)30-21;1-2/h3-9,27H,1H2,2H3,(H3,22,23)(H3,24,25)(H,26,29)(H,28,30);1-2H3/b11-8+;
InChIKeyNLQVOWBGONKITP-YGCVIUNWSA-N
MW429.53 g/mol
LogP4.07
Rot. Bonds6

About 2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane

2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane (PubChem CID 143149139) has the molecular formula C23H27N9 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane.

Molecular Properties

Compound Name2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane
PubChem CID143149139
Molecular FormulaC23H27N9
Molecular Weight429.53 g/mol
Exact Mass429.24
IUPAC Name2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane
SMILESCC.[H]/N=C(N)/C(C=C)=C/c1nc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)[nH]2)[nH]c1C
InChIInChI=1S/C21H21N9.C2H6/c1-3-11(18(22)23)8-16-10(2)26-20(29-16)14-6-7-15(27-14)21-28-13-5-4-12(19(24)25)9-17(13)30-21;1-2/h3-9,27H,1H2,2H3,(H3,22,23)(H3,24,25)(H,26,29)(H,28,30);1-2H3/b11-8+;
InChIKeyNLQVOWBGONKITP-YGCVIUNWSA-N
XLogP4.07
TPSA172.89 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.53
LogP ≤ 54.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 122219176
2-(2-hydroxy-3-methylphenyl)-3H-benzimidazole-5-carboximidamide
CID 135501618
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
2-(5-methylpyrazin-2-yl)-3H-benzimidazole-5-carboximidamide
CID 22125515
2-(3-methyl-2-pyridinyl)-3H-benzimidazole-5-carboximidamide
CID 153286644
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 146014497
2-(3-methyl-2-pyridinyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286643
2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
CID 11280567
2-(5-carbamimidoylthiophen-2-yl)-3H-benzimidazole-5-carboximidamide
CID 137314301

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane?
The IUPAC name of 2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane (CID 143149139) is 2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane.
What is the SMILES notation for 2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane?
The canonical SMILES for 2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane is CC.[H]/N=C(N)/C(C=C)=C/c1nc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)[nH]2)[nH]c1C.
What is the InChIKey of 2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane?
The InChIKey is NLQVOWBGONKITP-YGCVIUNWSA-N. The full InChI is InChI=1S/C21H21N9.C2H6/c1-3-11(18(22)23)8-16-10(2)26-20(29-16)14-6-7-15(27-14)21-28-13-5-4-12(19(24)25)9-17(13)30-21;1-2/h3-9,27H,1H2,2H3,(H3,22,23)(H3,24,25)(H,26,29)(H,28,30);1-2H3/b11-8+;.
What are the key properties of 2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane?
2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane has a molecular weight of 429.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(1E)-2-carbamimidoylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethane is sourced from PubChem (CID 143149139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).