ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate

C19H24ClN3O2 — CID 134084253

IUPACethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
SMILESC=CCn1c(CN2CCC(C(=O)OCC)CC2)nc2ccc(Cl)cc21
InChIInChI=1S/C19H24ClN3O2/c1-3-9-23-17-12-15(20)5-6-16(17)21-18(23)13-22-10-7-14(8-11-22)19(24)25-4-2/h3,5-6,12,14H,1,4,7-11,13H2,2H3
InChIKeyCAKZKBCYUDBFPK-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.65
Rot. Bonds6

About ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 134084253) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
PubChem CID134084253
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Nameethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
SMILESC=CCn1c(CN2CCC(C(=O)OCC)CC2)nc2ccc(Cl)cc21
InChIInChI=1S/C19H24ClN3O2/c1-3-9-23-17-12-15(20)5-6-16(17)21-18(23)13-22-10-7-14(8-11-22)19(24)25-4-2/h3,5-6,12,14H,1,4,7-11,13H2,2H3
InChIKeyCAKZKBCYUDBFPK-UHFFFAOYSA-N
XLogP3.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate
CID 134084281
ethyl 1-[(1-benzylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084341
ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084299
ethyl 1-[(4-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 79255884
[2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid
CID 21026311
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
CID 135543495
6-chloro-2-methyl-1-prop-2-enylbenzimidazole
CID 134086168
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 134084409
ethyl 1-[(E)-5-(2,4-dichlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate
CID 140528510

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate (CID 134084253) is ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate is C=CCn1c(CN2CCC(C(=O)OCC)CC2)nc2ccc(Cl)cc21.
What is the InChIKey of ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is CAKZKBCYUDBFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-3-9-23-17-12-15(20)5-6-16(17)21-18(23)13-22-10-7-14(8-11-22)19(24)25-4-2/h3,5-6,12,14H,1,4,7-11,13H2,2H3.
What are the key properties of ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 134084253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).