5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole

C16H22ClN3 — CID 79615143

IUPAC5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole
SMILESCCCn1c(CC2CCNCC2)nc2cc(Cl)ccc21
InChIInChI=1S/C16H22ClN3/c1-2-9-20-15-4-3-13(17)11-14(15)19-16(20)10-12-5-7-18-8-6-12/h3-4,11-12,18H,2,5-10H2,1H3
InChIKeyCKXSRTSERIRNPQ-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.64
Rot. Bonds4

About 5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole

5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole (PubChem CID 79615143) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole.

Molecular Properties

Compound Name5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole
PubChem CID79615143
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole
SMILESCCCn1c(CC2CCNCC2)nc2cc(Cl)ccc21
InChIInChI=1S/C16H22ClN3/c1-2-9-20-15-4-3-13(17)11-14(15)19-16(20)10-12-5-7-18-8-6-12/h3-4,11-12,18H,2,5-10H2,1H3
InChIKeyCKXSRTSERIRNPQ-UHFFFAOYSA-N
XLogP3.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1-propyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 61372509
5-chloro-2-(piperazin-1-ylmethyl)-1-propylbenzimidazole
CID 62316362
5-chloro-2-ethyl-1-propylbenzimidazole
CID 46310723
5-chloro-2-(2-piperidin-2-ylethyl)-1-propylbenzimidazole
CID 62217546
6-chloro-1-cyclopropyl-2-(piperidin-4-ylmethyl)benzimidazole
CID 115473348
6-chloro-1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole
CID 84633641
[1-[(5-chloro-1-propylbenzimidazol-2-yl)methyl]cyclobutyl]methanamine
CID 81162135
5-chloro-2-methyl-1-propylbenzimidazole
CID 46310722
5-chloro-1-methyl-2-(piperidin-4-yloxymethyl)benzimidazole
CID 55251116
1-methyl-5-(piperidin-4-ylmethyl)-2-propylbenzimidazole
CID 96679334
3-(5-chloro-1-propylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-ol
CID 79873183
5-chloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479127

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole?
The IUPAC name of 5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole (CID 79615143) is 5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole.
What is the SMILES notation for 5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole?
The canonical SMILES for 5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole is CCCn1c(CC2CCNCC2)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole?
The InChIKey is CKXSRTSERIRNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-2-9-20-15-4-3-13(17)11-14(15)19-16(20)10-12-5-7-18-8-6-12/h3-4,11-12,18H,2,5-10H2,1H3.
What are the key properties of 5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole?
5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole has a molecular weight of 291.83 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole is sourced from PubChem (CID 79615143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).