methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate

C23H34N8O5 — CID 166732551

IUPACmethyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate
SMILESCCC(=O)N(c1ccc(NC(=O)NCC(=O)OC)cc1)C1CCN(CCn2nnn(CC)c2=O)CC1
InChIInChI=1S/C23H34N8O5/c1-4-20(32)31(18-8-6-17(7-9-18)25-22(34)24-16-21(33)36-3)19-10-12-28(13-11-19)14-15-30-23(35)29(5-2)26-27-30/h6-9,19H,4-5,10-16H2,1-3H3,(H2,24,25,34)
InChIKeyFNMLQDBCAFJTSR-UHFFFAOYSA-N
MW502.58 g/mol
LogP0.66
Rot. Bonds10

About methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate

methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate (PubChem CID 166732551) has the molecular formula C23H34N8O5 and a molecular weight of 502.58 g/mol. Its IUPAC name is methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate
PubChem CID166732551
Molecular FormulaC23H34N8O5
Molecular Weight502.58 g/mol
Exact Mass502.27
IUPAC Namemethyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate
SMILESCCC(=O)N(c1ccc(NC(=O)NCC(=O)OC)cc1)C1CCN(CCn2nnn(CC)c2=O)CC1
InChIInChI=1S/C23H34N8O5/c1-4-20(32)31(18-8-6-17(7-9-18)25-22(34)24-16-21(33)36-3)19-10-12-28(13-11-19)14-15-30-23(35)29(5-2)26-27-30/h6-9,19H,4-5,10-16H2,1-3H3,(H2,24,25,34)
InChIKeyFNMLQDBCAFJTSR-UHFFFAOYSA-N
XLogP0.66
TPSA143.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate with MolForge

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Related Compounds

methyl 2-[[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate
CID 166732534
N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide
CID 54312079
N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
CID 44620999
N-(1-butylpiperidin-4-yl)-N-phenylpropanamide
CID 91753688
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
N-(4-ethylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]propanamide
CID 42858289
N-[[(3R,4S)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-phenylacetamide
CID 54109118
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
N-[1-[2-(2,6-dimethoxyphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 165361588
N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 154953055
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
methyl 2-[(4-acetylphenyl)carbamoylamino]acetate
CID 39733012

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate?
The IUPAC name of methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate (CID 166732551) is methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate?
The canonical SMILES for methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate is CCC(=O)N(c1ccc(NC(=O)NCC(=O)OC)cc1)C1CCN(CCn2nnn(CC)c2=O)CC1.
What is the InChIKey of methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate?
The InChIKey is FNMLQDBCAFJTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O5/c1-4-20(32)31(18-8-6-17(7-9-18)25-22(34)24-16-21(33)36-3)19-10-12-28(13-11-19)14-15-30-23(35)29(5-2)26-27-30/h6-9,19H,4-5,10-16H2,1-3H3,(H2,24,25,34).
What are the key properties of methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate?
methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate has a molecular weight of 502.58 g/mol, XLogP of 0.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 166732551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).