4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride

C23H24Cl2N6O2 — CID 139827099

IUPAC4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride
SMILESCCNC(=O)Nc1ccc(-c2nc3ccc(NC(=O)c4ccc(N)cc4)cc3[nH]2)cc1.Cl.Cl
InChIInChI=1S/C23H22N6O2.2ClH/c1-2-25-23(31)27-17-9-5-14(6-10-17)21-28-19-12-11-18(13-20(19)29-21)26-22(30)15-3-7-16(24)8-4-15;;/h3-13H,2,24H2,1H3,(H,26,30)(H,28,29)(H2,25,27,31);2*1H
InChIKeyIOJAVSPOLVRFCJ-UHFFFAOYSA-N
MW487.39 g/mol
LogP5.05
Rot. Bonds5

About 4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride

4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride (PubChem CID 139827099) has the molecular formula C23H24Cl2N6O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride
PubChem CID139827099
Molecular FormulaC23H24Cl2N6O2
Molecular Weight487.39 g/mol
Exact Mass486.13
IUPAC Name4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride
SMILESCCNC(=O)Nc1ccc(-c2nc3ccc(NC(=O)c4ccc(N)cc4)cc3[nH]2)cc1.Cl.Cl
InChIInChI=1S/C23H22N6O2.2ClH/c1-2-25-23(31)27-17-9-5-14(6-10-17)21-28-19-12-11-18(13-20(19)29-21)26-22(30)15-3-7-16(24)8-4-15;;/h3-13H,2,24H2,1H3,(H,26,30)(H,28,29)(H2,25,27,31);2*1H
InChIKeyIOJAVSPOLVRFCJ-UHFFFAOYSA-N
XLogP5.05
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
3,4-dichloro-N-[4-[6-[(3,4-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 10166808
4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 2832124
methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719
N-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]pyridine-2-carboxamide
CID 10149852
4-methoxy-N-[4-[6-(pentanoylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 20694879
4-(dipropylamino)-N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 139827123
N-[4-(6-benzoyl-1H-benzimidazol-2-yl)phenyl]-4-(propanoylamino)benzamide
CID 17372812
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793
ethane;3-methyl-N-[4-[6-[(3-methylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 142812938

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride?
The IUPAC name of 4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride (CID 139827099) is 4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride.
What is the SMILES notation for 4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride?
The canonical SMILES for 4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride is CCNC(=O)Nc1ccc(-c2nc3ccc(NC(=O)c4ccc(N)cc4)cc3[nH]2)cc1.Cl.Cl.
What is the InChIKey of 4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride?
The InChIKey is IOJAVSPOLVRFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2.2ClH/c1-2-25-23(31)27-17-9-5-14(6-10-17)21-28-19-12-11-18(13-20(19)29-21)26-22(30)15-3-7-16(24)8-4-15;;/h3-13H,2,24H2,1H3,(H,26,30)(H,28,29)(H2,25,27,31);2*1H.
What are the key properties of 4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride?
4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride has a molecular weight of 487.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-(ethylcarbamoylamino)phenyl]-3H-benzimidazol-5-yl]benzamide;dihydrochloride is sourced from PubChem (CID 139827099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).