(3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone

C26H31Cl2N5O — CID 78120696

IUPAC(3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCC(C(=O)N4CCCC(N)C4)CC3)cc21
InChIInChI=1S/C26H31Cl2N5O/c1-17(22-6-4-19(27)13-23(22)28)33-16-30-24-7-5-21(14-25(24)33)31-11-8-18(9-12-31)26(34)32-10-2-3-20(29)15-32/h4-7,13-14,16-18,20H,2-3,8-12,15,29H2,1H3
InChIKeyMIBMBUWWZWLMCE-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.12
Rot. Bonds4

About (3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone

(3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone (PubChem CID 78120696) has the molecular formula C26H31Cl2N5O and a molecular weight of 500.47 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone
PubChem CID78120696
Molecular FormulaC26H31Cl2N5O
Molecular Weight500.47 g/mol
Exact Mass499.19
IUPAC Name(3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCC(C(=O)N4CCCC(N)C4)CC3)cc21
InChIInChI=1S/C26H31Cl2N5O/c1-17(22-6-4-19(27)13-23(22)28)33-16-30-24-7-5-21(14-25(24)33)31-11-8-18(9-12-31)26(34)32-10-2-3-20(29)15-32/h4-7,13-14,16-18,20H,2-3,8-12,15,29H2,1H3
InChIKeyMIBMBUWWZWLMCE-UHFFFAOYSA-N
XLogP5.12
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-amino-4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444756
N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]-N-methylpyrrolidine-2-carboxamide
CID 130444885
(2R)-N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 130444870
[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
CID 123510359
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910
[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490884
(1-aminocyclopentyl)-[(2R)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 123718623
1-[1-(2,4-dichlorophenyl)ethyl]-6-(2-methylpiperazin-1-yl)benzimidazole
CID 134490854
1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
CID 78121032
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 123302205
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
6-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-(2,4-dichlorophenyl)ethyl]benzimidazole
CID 78120801

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone (CID 78120696) is (3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone is CC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCC(C(=O)N4CCCC(N)C4)CC3)cc21.
What is the InChIKey of (3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone?
The InChIKey is MIBMBUWWZWLMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O/c1-17(22-6-4-19(27)13-23(22)28)33-16-30-24-7-5-21(14-25(24)33)31-11-8-18(9-12-31)26(34)32-10-2-3-20(29)15-32/h4-7,13-14,16-18,20H,2-3,8-12,15,29H2,1H3.
What are the key properties of (3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone?
(3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone has a molecular weight of 500.47 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 78120696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).