ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate

C21H31N3O5 — CID 45180239

IUPACethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC(CCC(=O)NCc2cccc(OC)c2)C1
InChIInChI=1S/C21H31N3O5/c1-3-29-20(26)14-23-21(27)24-11-5-7-16(15-24)9-10-19(25)22-13-17-6-4-8-18(12-17)28-2/h4,6,8,12,16H,3,5,7,9-11,13-15H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyUCGHYRAYPKSMGP-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.08
Rot. Bonds9

About ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate

ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate (PubChem CID 45180239) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate
PubChem CID45180239
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nameethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC(CCC(=O)NCc2cccc(OC)c2)C1
InChIInChI=1S/C21H31N3O5/c1-3-29-20(26)14-23-21(27)24-11-5-7-16(15-24)9-10-19(25)22-13-17-6-4-8-18(12-17)28-2/h4,6,8,12,16H,3,5,7,9-11,13-15H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyUCGHYRAYPKSMGP-UHFFFAOYSA-N
XLogP2.08
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate with MolForge

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Related Compounds

N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide
CID 45198010
N-[(3-methoxyphenyl)methyl]-3-[(3R)-1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
CID 42515547
N-[(3-methoxyphenyl)methyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]propanamide
CID 45218064
N-[(3-methoxyphenyl)methyl]-3-[(3R)-1-[2-(tetrazol-1-yl)acetyl]piperidin-3-yl]propanamide
CID 26330387
N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide
CID 97282425
N-[(3-methoxyphenyl)methyl]-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
CID 72935785
N-[(3-methoxyphenyl)methyl]-3-[(3R)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
CID 97276292
N-[(3-methoxyphenyl)methyl]-3-[(3R)-1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]propanamide
CID 42566889
3-[(3R)-1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 26412386
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
N-[(3-methoxyphenyl)methyl]-3-[(3R)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanamide
CID 42515116
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate (CID 45180239) is ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCCC(CCC(=O)NCc2cccc(OC)c2)C1.
What is the InChIKey of ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate?
The InChIKey is UCGHYRAYPKSMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-3-29-20(26)14-23-21(27)24-11-5-7-16(15-24)9-10-19(25)22-13-17-6-4-8-18(12-17)28-2/h4,6,8,12,16H,3,5,7,9-11,13-15H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate?
ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate has a molecular weight of 405.50 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 45180239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).