N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline

C26H29N5 — CID 71543447

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline
SMILESCc1ccc(N2CCN(c3ccc(NC(C)c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIInChI=1S/C26H29N5/c1-19-7-11-22(12-8-19)30-15-17-31(18-16-30)23-13-9-21(10-14-23)27-20(2)26-28-24-5-3-4-6-25(24)29-26/h3-14,20,27H,15-18H2,1-2H3,(H,28,29)
InChIKeyXTZQCKNXINZMFW-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.37
Rot. Bonds5

About N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline

N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline (PubChem CID 71543447) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline
PubChem CID71543447
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline
SMILESCc1ccc(N2CCN(c3ccc(NC(C)c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIInChI=1S/C26H29N5/c1-19-7-11-22(12-8-19)30-15-17-31(18-16-30)23-13-9-21(10-14-23)27-20(2)26-28-24-5-3-4-6-25(24)29-26/h3-14,20,27H,15-18H2,1-2H3,(H,28,29)
InChIKeyXTZQCKNXINZMFW-UHFFFAOYSA-N
XLogP5.37
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline
CID 53411479
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CID 133360211
N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide
CID 42318665
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-propan-2-yl-1H-benzimidazole
CID 22121
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 18121491
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 73420210
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 75857074
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
N-[1-(1H-benzimidazol-2-yl)ethyl]cyclohexanamine
CID 53410318
1-(1H-benzimidazol-2-yl)-N-(cyclohexylmethyl)ethanamine
CID 60665119
ethane;N-(4-methylphenyl)-1H-benzimidazol-2-amine
CID 143181783

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline (CID 71543447) is N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline is Cc1ccc(N2CCN(c3ccc(NC(C)c4nc5ccccc5[nH]4)cc3)CC2)cc1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline?
The InChIKey is XTZQCKNXINZMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5/c1-19-7-11-22(12-8-19)30-15-17-31(18-16-30)23-13-9-21(10-14-23)27-20(2)26-28-24-5-3-4-6-25(24)29-26/h3-14,20,27H,15-18H2,1-2H3,(H,28,29).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline?
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline has a molecular weight of 411.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline is sourced from PubChem (CID 71543447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).