tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate

C21H30N4O3 — CID 40716679

IUPACtert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCc1nc2ccccc2n1CCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N4O3/c1-15-23-17-7-5-6-8-18(17)25(15)14-11-22-19(26)16-9-12-24(13-10-16)20(27)28-21(2,3)4/h5-8,16H,9-14H2,1-4H3,(H,22,26)
InChIKeyHTLDMYJNPZPGLC-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 40716679) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID40716679
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nametert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCc1nc2ccccc2n1CCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N4O3/c1-15-23-17-7-5-6-8-18(17)25(15)14-11-22-19(26)16-9-12-24(13-10-16)20(27)28-21(2,3)4/h5-8,16H,9-14H2,1-4H3,(H,22,26)
InChIKeyHTLDMYJNPZPGLC-UHFFFAOYSA-N
XLogP3.11
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 18120735
tert-butyl 4-[(1-propylbenzimidazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 29322747
N-[2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 24554300
tert-butyl N-[3-[2-(2-methylbenzimidazol-1-yl)ethylamino]-3-oxopropyl]carbamate
CID 40716757
tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730328
3-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119835377
2-(cyclopropylmethylamino)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 61273474
3-(cyclopropylamino)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 61276333
(3S)-1-cyclopentyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 31849234
3-cyclopentyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 18086784
2-(cyclopropylmethoxy)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 51080822
(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]piperidine-2-carboxamide
CID 103813344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate (CID 40716679) is tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate is Cc1nc2ccccc2n1CCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is HTLDMYJNPZPGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-15-23-17-7-5-6-8-18(17)25(15)14-11-22-19(26)16-9-12-24(13-10-16)20(27)28-21(2,3)4/h5-8,16H,9-14H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 40716679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).