2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide

C31H40N4O3 — CID 154207635

IUPAC2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide
SMILESCCOC(C(N)=O)c1c(Oc2ccccc2)nc(C)c(C)c1NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H40N4O3/c1-4-37-29(30(32)36)27-28(22(2)23(3)34-31(27)38-26-13-9-6-10-14-26)33-18-15-24-16-19-35(20-17-24)21-25-11-7-5-8-12-25/h5-14,24,29H,4,15-21H2,1-3H3,(H2,32,36)(H,33,34)
InChIKeyCZSBKBFNPWHXLX-UHFFFAOYSA-N
MW516.69 g/mol
LogP5.77
Rot. Bonds12

About 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide

2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide (PubChem CID 154207635) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide.

Molecular Properties

Compound Name2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide
PubChem CID154207635
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Name2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide
SMILESCCOC(C(N)=O)c1c(Oc2ccccc2)nc(C)c(C)c1NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H40N4O3/c1-4-37-29(30(32)36)27-28(22(2)23(3)34-31(27)38-26-13-9-6-10-14-26)33-18-15-24-16-19-35(20-17-24)21-25-11-7-5-8-12-25/h5-14,24,29H,4,15-21H2,1-3H3,(H2,32,36)(H,33,34)
InChIKeyCZSBKBFNPWHXLX-UHFFFAOYSA-N
XLogP5.77
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide with MolForge

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenoxybenzamide
CID 14851781
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
CID 14553408
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid
CID 151618191
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 139624970
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate
CID 123568478
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 11646798
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
CID 155559537
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2,4,6-trimethylphenyl)pyridazin-3-amine
CID 10938587
methyl 3-amino-2-(1-benzylpiperidin-4-yl)propanoate
CID 83826140
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 66565315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide?
The IUPAC name of 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide (CID 154207635) is 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide.
What is the SMILES notation for 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide?
The canonical SMILES for 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide is CCOC(C(N)=O)c1c(Oc2ccccc2)nc(C)c(C)c1NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide?
The InChIKey is CZSBKBFNPWHXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-4-37-29(30(32)36)27-28(22(2)23(3)34-31(27)38-26-13-9-6-10-14-26)33-18-15-24-16-19-35(20-17-24)21-25-11-7-5-8-12-25/h5-14,24,29H,4,15-21H2,1-3H3,(H2,32,36)(H,33,34).
What are the key properties of 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide?
2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide has a molecular weight of 516.69 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide is sourced from PubChem (CID 154207635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).