4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide

C23H31N3O2 — CID 51949843

IUPAC4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2CN2CCC[C@H](C)C2)c1C
InChIInChI=1S/C23H31N3O2/c1-15-8-7-11-26(13-15)14-20-10-6-5-9-19(20)12-24-23(28)22-16(2)21(18(4)27)17(3)25-22/h5-6,9-10,15,25H,7-8,11-14H2,1-4H3,(H,24,28)/t15-/m0/s1
InChIKeyPCOZWEIMJQFYFW-HNNXBMFYSA-N
MW381.52 g/mol
LogP4.00
Rot. Bonds6

About 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 51949843) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID51949843
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2CN2CCC[C@H](C)C2)c1C
InChIInChI=1S/C23H31N3O2/c1-15-8-7-11-26(13-15)14-20-10-6-5-9-19(20)12-24-23(28)22-16(2)21(18(4)27)17(3)25-22/h5-6,9-10,15,25H,7-8,11-14H2,1-4H3,(H,24,28)/t15-/m0/s1
InChIKeyPCOZWEIMJQFYFW-HNNXBMFYSA-N
XLogP4.00
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

4-bromo-5-methyl-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 55885078
4-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzene-1,4-dicarboxamide
CID 60556119
2,4-dimethyl-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 55714039
4-acetyl-3,5-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 17402412
2-(4-acetamidophenyl)-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 51947424
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62438160
N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-4-(methylsulfonylmethyl)benzamide
CID 51947396
3-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119845555
2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
CID 52610752
2,5-dichloro-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]thiophene-3-carboxamide
CID 55718125
4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40811412
1-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclohexane-1-carboxamide
CID 119845563

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide (CID 51949843) is 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2CN2CCC[C@H](C)C2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PCOZWEIMJQFYFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-15-8-7-11-26(13-15)14-20-10-6-5-9-19(20)12-24-23(28)22-16(2)21(18(4)27)17(3)25-22/h5-6,9-10,15,25H,7-8,11-14H2,1-4H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 51949843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).