4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline

C21H27N5O — CID 130424581

IUPAC4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline
SMILESCN1CCN(CCCOc2ccc3c(c2)ncn3-c2ccc(N)cc2)CC1
InChIInChI=1S/C21H27N5O/c1-24-10-12-25(13-11-24)9-2-14-27-19-7-8-21-20(15-19)23-16-26(21)18-5-3-17(22)4-6-18/h3-8,15-16H,2,9-14,22H2,1H3
InChIKeyVMLKTHIGOHZDSK-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.62
Rot. Bonds6

About 4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline

4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline (PubChem CID 130424581) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline
PubChem CID130424581
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline
SMILESCN1CCN(CCCOc2ccc3c(c2)ncn3-c2ccc(N)cc2)CC1
InChIInChI=1S/C21H27N5O/c1-24-10-12-25(13-11-24)9-2-14-27-19-7-8-21-20(15-19)23-16-26(21)18-5-3-17(22)4-6-18/h3-8,15-16H,2,9-14,22H2,1H3
InChIKeyVMLKTHIGOHZDSK-UHFFFAOYSA-N
XLogP2.62
TPSA59.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hexoxybenzimidazol-1-yl)aniline
CID 130424399
4-[5-(2-methoxyethoxy)benzimidazol-1-yl]aniline
CID 130424385
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
1-(4-methoxyphenyl)benzimidazol-5-amine
CID 783122
1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine
CID 66794145
1-(4-aminophenyl)benzimidazol-5-ol;ethane
CID 145364845
4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 89241691
1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole
CID 86761058
N,N-dimethyl-4-(1-phenylbenzimidazol-5-yl)oxybutan-1-amine;dihydrochloride
CID 22004137
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-amine
CID 62507837
N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide
CID 11273057

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline?
The IUPAC name of 4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline (CID 130424581) is 4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline.
What is the SMILES notation for 4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline?
The canonical SMILES for 4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline is CN1CCN(CCCOc2ccc3c(c2)ncn3-c2ccc(N)cc2)CC1.
What is the InChIKey of 4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline?
The InChIKey is VMLKTHIGOHZDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-24-10-12-25(13-11-24)9-2-14-27-19-7-8-21-20(15-19)23-16-26(21)18-5-3-17(22)4-6-18/h3-8,15-16H,2,9-14,22H2,1H3.
What are the key properties of 4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline?
4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline has a molecular weight of 365.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline is sourced from PubChem (CID 130424581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).