methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate

C24H31N3O3 — CID 126464692

IUPACmethyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate
SMILESCOC(=O)CN(C)C1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H31N3O3/c1-26(18-24(29)30-2)21-12-14-27(15-13-21)22-10-8-19(9-11-22)16-23(28)25-17-20-6-4-3-5-7-20/h3-11,21H,12-18H2,1-2H3,(H,25,28)
InChIKeyMYGZSZMANPGWOX-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.62
Rot. Bonds8

About methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate

methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate (PubChem CID 126464692) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate
PubChem CID126464692
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namemethyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate
SMILESCOC(=O)CN(C)C1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H31N3O3/c1-26(18-24(29)30-2)21-12-14-27(15-13-21)22-10-8-19(9-11-22)16-23(28)25-17-20-6-4-3-5-7-20/h3-11,21H,12-18H2,1-2H3,(H,25,28)
InChIKeyMYGZSZMANPGWOX-UHFFFAOYSA-N
XLogP2.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 26335358
N-[(4-pyrrolidin-1-ylphenyl)methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 35619356
N-benzyl-2-[methyl-(4-oxocyclohexyl)amino]acetamide
CID 79119765
N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide
CID 45208129
3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea
CID 110752184
N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide
CID 26328924
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-2-phenylacetamide
CID 70004760
N-benzyl-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113156273
N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 110908399
3-[acetyl(cyclopentyl)amino]-N-benzylpropanamide
CID 113116330
N-[(2-chlorophenyl)methyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110648111

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate?
The IUPAC name of methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate (CID 126464692) is methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate is COC(=O)CN(C)C1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1.
What is the InChIKey of methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate?
The InChIKey is MYGZSZMANPGWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-26(18-24(29)30-2)21-12-14-27(15-13-21)22-10-8-19(9-11-22)16-23(28)25-17-20-6-4-3-5-7-20/h3-11,21H,12-18H2,1-2H3,(H,25,28).
What are the key properties of methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate?
methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate has a molecular weight of 409.53 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 126464692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).