tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate

C21H29N3O3 — CID 87629913

IUPACtert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCn2cnc3cc(C=O)ccc32)CC1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)23-11-8-16(9-12-23)5-4-10-24-15-22-18-13-17(14-25)6-7-19(18)24/h6-7,13-16H,4-5,8-12H2,1-3H3
InChIKeyQDFQVQZCNRBEPT-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate

tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate (PubChem CID 87629913) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate
PubChem CID87629913
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCn2cnc3cc(C=O)ccc32)CC1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)23-11-8-16(9-12-23)5-4-10-24-15-22-18-13-17(14-25)6-7-19(18)24/h6-7,13-16H,4-5,8-12H2,1-3H3
InChIKeyQDFQVQZCNRBEPT-UHFFFAOYSA-N
XLogP4.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
CID 161032302
tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate
CID 89493864
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 167311933
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 165142189
tert-butyl 5-formylbenzotriazole-1-carboxylate
CID 11637374
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate
CID 169408101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate (CID 87629913) is tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCn2cnc3cc(C=O)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate?
The InChIKey is QDFQVQZCNRBEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)23-11-8-16(9-12-23)5-4-10-24-15-22-18-13-17(14-25)6-7-19(18)24/h6-7,13-16H,4-5,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 87629913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).