6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole

C27H27ClN4O — CID 134356176

IUPAC6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole
SMILESC=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3nc(-c4ccccc4)[nH]c3c2)CC1
InChIInChI=1S/C27H27ClN4O/c1-20(19-33-24-10-8-23(28)9-11-24)32-15-13-31(14-16-32)18-21-7-12-25-26(17-21)30-27(29-25)22-5-3-2-4-6-22/h2-12,17H,1,13-16,18-19H2,(H,29,30)
InChIKeyIBRNITTVOXTPCX-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.59
Rot. Bonds7

About 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole

6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole (PubChem CID 134356176) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole.

Molecular Properties

Compound Name6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole
PubChem CID134356176
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC Name6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole
SMILESC=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3nc(-c4ccccc4)[nH]c3c2)CC1
InChIInChI=1S/C27H27ClN4O/c1-20(19-33-24-10-8-23(28)9-11-24)32-15-13-31(14-16-32)18-21-7-12-25-26(17-21)30-27(29-25)22-5-3-2-4-6-22/h2-12,17H,1,13-16,18-19H2,(H,29,30)
InChIKeyIBRNITTVOXTPCX-UHFFFAOYSA-N
XLogP5.59
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone
CID 100580536
2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]acetic acid
CID 45408654
2-[4-[(1-benzylpiperidin-4-yl)methoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 11524997
(2-pyridin-2-yl-3H-benzimidazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 134346209
6-chloro-2-[4-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethoxy]phenyl]-1H-benzimidazole
CID 25255675
6-(chloromethyl)-2-phenyl-1H-benzimidazole;hydrochloride
CID 14518404
2-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-1H-benzimidazole
CID 134084457
2-[4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxyphenyl]-3H-benzimidazole-5-carboxamide
CID 11705277
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700
2-[(2-phenyl-3H-benzimidazol-5-yl)oxy]ethanol
CID 84816371
(2-pyridin-3-yl-3H-benzimidazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 134346217
methylidene-[(2-phenyl-3H-benzimidazol-5-yl)methyl]-λ3-iodane
CID 143045069

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole?
The IUPAC name of 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole (CID 134356176) is 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole.
What is the SMILES notation for 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole?
The canonical SMILES for 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole is C=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3nc(-c4ccccc4)[nH]c3c2)CC1.
What is the InChIKey of 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole?
The InChIKey is IBRNITTVOXTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O/c1-20(19-33-24-10-8-23(28)9-11-24)32-15-13-31(14-16-32)18-21-7-12-25-26(17-21)30-27(29-25)22-5-3-2-4-6-22/h2-12,17H,1,13-16,18-19H2,(H,29,30).
What are the key properties of 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole?
6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole has a molecular weight of 458.99 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-(4-chlorophenoxy)prop-1-en-2-yl]piperazin-1-yl]methyl]-2-phenyl-1H-benzimidazole is sourced from PubChem (CID 134356176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).