tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate

C21H31N3O3 — CID 66785841

IUPACtert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCOCCCc1nc2ccccc2n1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)27-20(25)23-13-7-9-16(15-23)24-18-11-6-5-10-17(18)22-19(24)12-8-14-26-4/h5-6,10-11,16H,7-9,12-15H2,1-4H3
InChIKeyOPJZWOVSPNNNKW-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 66785841) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID66785841
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nametert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCOCCCc1nc2ccccc2n1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)27-20(25)23-13-7-9-16(15-23)24-18-11-6-5-10-17(18)22-19(24)12-8-14-26-4/h5-6,10-11,16H,7-9,12-15H2,1-4H3
InChIKeyOPJZWOVSPNNNKW-UHFFFAOYSA-N
XLogP4.19
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-4-[(3R)-3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
CID 86761538
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
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CID 59918926
benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 97170796
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CID 97171142
tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate
CID 118223778
3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid
CID 123173642
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97172434
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate (CID 66785841) is tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate is COCCCc1nc2ccccc2n1C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OPJZWOVSPNNNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-21(2,3)27-20(25)23-13-7-9-16(15-23)24-18-11-6-5-10-17(18)22-19(24)12-8-14-26-4/h5-6,10-11,16H,7-9,12-15H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66785841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).