benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate

C38H54N6O2 — CID 145208760

IUPACbenzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate
SMILESCCCN1C=C(CCC(c2ccc(C)c(Cn3ccnc3CN3CCC(CC)CC3)c2)C(C)(C)C(=O)OCc2ccccc2)NN1
InChIInChI=1S/C38H54N6O2/c1-6-20-44-26-34(40-41-44)15-16-35(38(4,5)37(45)46-28-31-11-9-8-10-12-31)32-14-13-29(3)33(24-32)25-43-23-19-39-36(43)27-42-21-17-30(7-2)18-22-42/h8-14,19,23-24,26,30,35,40-41H,6-7,15-18,20-22,25,27-28H2,1-5H3
InChIKeyVDMIXACBGQBWEA-UHFFFAOYSA-N
MW626.89 g/mol
LogP7.07
Rot. Bonds15

About benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate

benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate (PubChem CID 145208760) has the molecular formula C38H54N6O2 and a molecular weight of 626.89 g/mol. Its IUPAC name is benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate.

Molecular Properties

Compound Namebenzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate
PubChem CID145208760
Molecular FormulaC38H54N6O2
Molecular Weight626.89 g/mol
Exact Mass626.43
IUPAC Namebenzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate
SMILESCCCN1C=C(CCC(c2ccc(C)c(Cn3ccnc3CN3CCC(CC)CC3)c2)C(C)(C)C(=O)OCc2ccccc2)NN1
InChIInChI=1S/C38H54N6O2/c1-6-20-44-26-34(40-41-44)15-16-35(38(4,5)37(45)46-28-31-11-9-8-10-12-31)32-14-13-29(3)33(24-32)25-43-23-19-39-36(43)27-42-21-17-30(7-2)18-22-42/h8-14,19,23-24,26,30,35,40-41H,6-7,15-18,20-22,25,27-28H2,1-5H3
InChIKeyVDMIXACBGQBWEA-UHFFFAOYSA-N
XLogP7.07
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate with MolForge

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Related Compounds

(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one
CID 145208753
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 140880665
(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane
CID 145208752
benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate
CID 142376452
3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid
CID 175854263
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
CID 135143219
benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate
CID 135142034
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]imidazole-2-carboxylate
CID 56861647
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid
CID 145208692
1-[(1-benzylimidazol-2-yl)methyl]piperidin-4-ol
CID 110887635
benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate
CID 175120909
3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97195148

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate?
The IUPAC name of benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate (CID 145208760) is benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate.
What is the SMILES notation for benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate?
The canonical SMILES for benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate is CCCN1C=C(CCC(c2ccc(C)c(Cn3ccnc3CN3CCC(CC)CC3)c2)C(C)(C)C(=O)OCc2ccccc2)NN1.
What is the InChIKey of benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate?
The InChIKey is VDMIXACBGQBWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6O2/c1-6-20-44-26-34(40-41-44)15-16-35(38(4,5)37(45)46-28-31-11-9-8-10-12-31)32-14-13-29(3)33(24-32)25-43-23-19-39-36(43)27-42-21-17-30(7-2)18-22-42/h8-14,19,23-24,26,30,35,40-41H,6-7,15-18,20-22,25,27-28H2,1-5H3.
What are the key properties of benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate?
benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate has a molecular weight of 626.89 g/mol, XLogP of 7.07, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate is sourced from PubChem (CID 145208760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).