N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide

C21H31N5O3 — CID 166402158

IUPACN-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)N2CCCC(CNC(=O)C3CCCN3)C2)cc1C
InChIInChI=1S/C21H31N5O3/c1-14-11-17(7-8-18(14)24-15(2)27)25-21(29)26-10-4-5-16(13-26)12-23-20(28)19-6-3-9-22-19/h7-8,11,16,19,22H,3-6,9-10,12-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyWUCQBKXKETUSCI-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.07
Rot. Bonds5

About N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide

N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide (PubChem CID 166402158) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide
PubChem CID166402158
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC NameN-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)N2CCCC(CNC(=O)C3CCCN3)C2)cc1C
InChIInChI=1S/C21H31N5O3/c1-14-11-17(7-8-18(14)24-15(2)27)25-21(29)26-10-4-5-16(13-26)12-23-20(28)19-6-3-9-22-19/h7-8,11,16,19,22H,3-6,9-10,12-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyWUCQBKXKETUSCI-UHFFFAOYSA-N
XLogP2.07
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate
CID 166402168
(2R)-N-(4-acetamido-3-methylphenyl)piperidine-2-carboxamide
CID 103808431
(2R)-N-[[(3R)-1-(2,3-dimethylbenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649892
(2S)-N-[[(3R)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124698807
N-[[1-(3-methylbut-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 115556934
(2R)-N-[[(3R)-1-butanoylpiperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124574195
(2S)-N-[[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649814
N-(3,4-dimethylphenyl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
CID 71840458
(2R)-N-[[(3R)-1-(2-cyclopentylidenepropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649268
(2S)-N-[[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124700133
N-(4-bromo-3-methylphenyl)-3-[(propanoylamino)methyl]piperidine-1-carboxamide
CID 71840480
N-(2,4-dimethylphenyl)-3-[(propanoylamino)methyl]piperidine-1-carboxamide
CID 71840485

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide?
The IUPAC name of N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide (CID 166402158) is N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide is CC(=O)Nc1ccc(NC(=O)N2CCCC(CNC(=O)C3CCCN3)C2)cc1C.
What is the InChIKey of N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide?
The InChIKey is WUCQBKXKETUSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-14-11-17(7-8-18(14)24-15(2)27)25-21(29)26-10-4-5-16(13-26)12-23-20(28)19-6-3-9-22-19/h7-8,11,16,19,22H,3-6,9-10,12-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,29).
What are the key properties of N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide?
N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 166402158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).