2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

C23H35N3O3 — CID 164639976

IUPAC2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCOCC(=O)N(CCCN1CCCC1)[C@H]1CCCN(C(=O)c2cccc(C)c2)C1
InChIInChI=1S/C23H35N3O3/c1-19-8-5-9-20(16-19)23(28)25-14-6-10-21(17-25)26(22(27)18-29-2)15-7-13-24-11-3-4-12-24/h5,8-9,16,21H,3-4,6-7,10-15,17-18H2,1-2H3/t21-/m0/s1
InChIKeySGKPXEYWCWYKKZ-NRFANRHFSA-N
MW401.55 g/mol
LogP2.56
Rot. Bonds8

About 2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 164639976) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID164639976
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCOCC(=O)N(CCCN1CCCC1)[C@H]1CCCN(C(=O)c2cccc(C)c2)C1
InChIInChI=1S/C23H35N3O3/c1-19-8-5-9-20(16-19)23(28)25-14-6-10-21(17-25)26(22(27)18-29-2)15-7-13-24-11-3-4-12-24/h5,8-9,16,21H,3-4,6-7,10-15,17-18H2,1-2H3/t21-/m0/s1
InChIKeySGKPXEYWCWYKKZ-NRFANRHFSA-N
XLogP2.56
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

acs.jmedchem.1c00409_ST.162
CID 88598251
(4-Propan-2-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 10452850
3-[(1R,5S)-8-[3-[2-ethylbutyl-(2-hydroxyacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 25181445
3-[(1S,5R)-8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183538
3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183562
3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183680
3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184545
3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184580
3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184933
3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155533321
3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155538263
3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155542107

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 164639976) is 2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is COCC(=O)N(CCCN1CCCC1)[C@H]1CCCN(C(=O)c2cccc(C)c2)C1.
What is the InChIKey of 2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is SGKPXEYWCWYKKZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-19-8-5-9-20(16-19)23(28)25-14-6-10-21(17-25)26(22(27)18-29-2)15-7-13-24-11-3-4-12-24/h5,8-9,16,21H,3-4,6-7,10-15,17-18H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 401.55 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 164639976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).