ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate

C27H40N4O3 — CID 161101084

IUPACethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(c2nc3cc(C)ccc3n2CCC(=O)N(CC)C2CCCCC2)C1
InChIInChI=1S/C27H40N4O3/c1-4-30(22-11-7-6-8-12-22)25(32)15-17-31-24-14-13-20(3)18-23(24)28-26(31)21-10-9-16-29(19-21)27(33)34-5-2/h13-14,18,21-22H,4-12,15-17,19H2,1-3H3
InChIKeyZYQJPQRWFMGELR-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.25
Rot. Bonds7

About ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate

ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate (PubChem CID 161101084) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate
PubChem CID161101084
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Nameethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(c2nc3cc(C)ccc3n2CCC(=O)N(CC)C2CCCCC2)C1
InChIInChI=1S/C27H40N4O3/c1-4-30(22-11-7-6-8-12-22)25(32)15-17-31-24-14-13-20(3)18-23(24)28-26(31)21-10-9-16-29(19-21)27(33)34-5-2/h13-14,18,21-22H,4-12,15-17,19H2,1-3H3
InChIKeyZYQJPQRWFMGELR-UHFFFAOYSA-N
XLogP5.25
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate
CID 129276347
N-cyclohexyl-3-(2-cyclohexyl-6-methylbenzimidazol-1-yl)-N-ethylpropanamide
CID 170097440
tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 129276865
N-cyclohexyl-3-(2-cyclohexyl-4-methylbenzimidazol-1-yl)-N-ethylpropanamide
CID 170097444
N-cyclohexyl-3-(2-cyclohexyl-4-fluorobenzimidazol-1-yl)-N-ethylpropanamide
CID 170097361
(6-methyl-1,2,4-benzotriazin-3-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947275
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 61072127
methyl 4-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzimidazol-2-yl]benzoate
CID 129276836
N-cyclohexyl-N-ethyl-3-[2-(4-ethylcyclohexyl)-6-[4-(hydroxymethyl)phenyl]benzimidazol-1-yl]propanamide
CID 155534068
(3R)-3-amino-1-[(3R)-3-(1-butyl-5-methylbenzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-5-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one
CID 159342694
3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide
CID 155556684
N-cyclohexyl-N-ethyl-3-[2-(4-propylcyclohexyl)imidazo[4,5-b]pyridin-1-yl]propanamide
CID 129276730

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate (CID 161101084) is ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCCC(c2nc3cc(C)ccc3n2CCC(=O)N(CC)C2CCCCC2)C1.
What is the InChIKey of ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZYQJPQRWFMGELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-4-30(22-11-7-6-8-12-22)25(32)15-17-31-24-14-13-20(3)18-23(24)28-26(31)21-10-9-16-29(19-21)27(33)34-5-2/h13-14,18,21-22H,4-12,15-17,19H2,1-3H3.
What are the key properties of ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate?
ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 468.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 161101084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).