4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline

C29H35N5O — CID 91341455

IUPAC4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline
SMILESCC(C)(C)c1cccc(-c2nc3c(N4CCN(CCOc5ccc(N)cc5)CC4)cccc3[nH]2)c1
InChIInChI=1S/C29H35N5O/c1-29(2,3)22-7-4-6-21(20-22)28-31-25-8-5-9-26(27(25)32-28)34-16-14-33(15-17-34)18-19-35-24-12-10-23(30)11-13-24/h4-13,20H,14-19,30H2,1-3H3,(H,31,32)
InChIKeyUWPMPBWIPBRSCV-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.31
Rot. Bonds6

About 4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline

4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline (PubChem CID 91341455) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline.

Molecular Properties

Compound Name4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline
PubChem CID91341455
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline
SMILESCC(C)(C)c1cccc(-c2nc3c(N4CCN(CCOc5ccc(N)cc5)CC4)cccc3[nH]2)c1
InChIInChI=1S/C29H35N5O/c1-29(2,3)22-7-4-6-21(20-22)28-31-25-8-5-9-26(27(25)32-28)34-16-14-33(15-17-34)18-19-35-24-12-10-23(30)11-13-24/h4-13,20H,14-19,30H2,1-3H3,(H,31,32)
InChIKeyUWPMPBWIPBRSCV-UHFFFAOYSA-N
XLogP5.31
TPSA70.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Bisbenzimide
CID 1464
ZK-806711
CID 448065
2-[(4-methylphenoxy)methyl]-1H-benzimidazole
CID 699923
2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9817808
2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine
CID 9883372
5-tert-Butyl-2-{3-methyl-4-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenyl}-1H-benzoimidazole
CID 11189343
7-{6-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-2-isopropyl-benzoimidazol-1-ylmethyl}-naphthalene-2-carboxamidine
CID 10345176
2-(4-(2-(2-methoxyphenyl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487361
2-[4-(4-Methoxy-phenyl)-piperazin-1-ylmethyl]-1H-benzoimidazole
CID 667675
Hoe 32021
CID 10071840
Bisbenzimide ethoxide trihydrochloride
CID 16760503
7-{2-tert-Butyl-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-ylmethyl}-naphthalene-2-carboxamidine
CID 9983309

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
The IUPAC name of 4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline (CID 91341455) is 4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline.
What is the SMILES notation for 4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
The canonical SMILES for 4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline is CC(C)(C)c1cccc(-c2nc3c(N4CCN(CCOc5ccc(N)cc5)CC4)cccc3[nH]2)c1.
What is the InChIKey of 4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
The InChIKey is UWPMPBWIPBRSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-29(2,3)22-7-4-6-21(20-22)28-31-25-8-5-9-26(27(25)32-28)34-16-14-33(15-17-34)18-19-35-24-12-10-23(30)11-13-24/h4-13,20H,14-19,30H2,1-3H3,(H,31,32).
What are the key properties of 4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline has a molecular weight of 469.63 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline is sourced from PubChem (CID 91341455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).