2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole

C23H29ClN4O — CID 11258459

IUPAC2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole
SMILESCc1cc(C)c2nc(-c3ccc(OCCCN4CCN(C)CC4)cc3Cl)[nH]c2c1
InChIInChI=1S/C23H29ClN4O/c1-16-13-17(2)22-21(14-16)25-23(26-22)19-6-5-18(15-20(19)24)29-12-4-7-28-10-8-27(3)9-11-28/h5-6,13-15H,4,7-12H2,1-3H3,(H,25,26)
InChIKeySIDSFFAOACXBRD-UHFFFAOYSA-N
MW412.97 g/mol
LogP4.52
Rot. Bonds6

About 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole

2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole (PubChem CID 11258459) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole
PubChem CID11258459
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole
SMILESCc1cc(C)c2nc(-c3ccc(OCCCN4CCN(C)CC4)cc3Cl)[nH]c2c1
InChIInChI=1S/C23H29ClN4O/c1-16-13-17(2)22-21(14-16)25-23(26-22)19-6-5-18(15-20(19)24)29-12-4-7-28-10-8-27(3)9-11-28/h5-6,13-15H,4,7-12H2,1-3H3,(H,25,26)
InChIKeySIDSFFAOACXBRD-UHFFFAOYSA-N
XLogP4.52
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole
CID 11395949
2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole
CID 11407300
2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole
CID 59812222
1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole
CID 86761058
1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 142055515
2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
CID 11269144
7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one
CID 172693991
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole
CID 46890675
2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58279088
4,6-dimethyl-2-(4-propan-2-ylphenyl)-1H-benzimidazole
CID 56773162
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole (CID 11258459) is 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole is Cc1cc(C)c2nc(-c3ccc(OCCCN4CCN(C)CC4)cc3Cl)[nH]c2c1.
What is the InChIKey of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole?
The InChIKey is SIDSFFAOACXBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-16-13-17(2)22-21(14-16)25-23(26-22)19-6-5-18(15-20(19)24)29-12-4-7-28-10-8-27(3)9-11-28/h5-6,13-15H,4,7-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole?
2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole has a molecular weight of 412.97 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 11258459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).