methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C24H31N3O4 — CID 50787554

IUPACmethyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3C)CC2)c1C
InChIInChI=1S/C24H31N3O4/c1-15-7-5-6-8-19(15)14-25-20(28)13-18-9-11-27(12-10-18)23(29)22-16(2)21(17(3)26-22)24(30)31-4/h5-8,18,26H,9-14H2,1-4H3,(H,25,28)
InChIKeyYUVBOHGRCUAXCP-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.29
Rot. Bonds6

About methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 50787554) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID50787554
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namemethyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3C)CC2)c1C
InChIInChI=1S/C24H31N3O4/c1-15-7-5-6-8-19(15)14-25-20(28)13-18-9-11-27(12-10-18)23(29)22-16(2)21(17(3)26-22)24(30)31-4/h5-8,18,26H,9-14H2,1-4H3,(H,25,28)
InChIKeyYUVBOHGRCUAXCP-UHFFFAOYSA-N
XLogP3.29
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043583
methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94078393
ethyl 2,4-dimethyl-5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043499
methyl 2,4-dimethyl-5-[4-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787453
N-[(2-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 95969501
methyl 5-[3-[(2-chlorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067411
ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934069
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
N-cyclohexyl-4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 53057722
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579374
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787533
methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 87042325

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 50787554) is methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3C)CC2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is YUVBOHGRCUAXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-15-7-5-6-8-19(15)14-25-20(28)13-18-9-11-27(12-10-18)23(29)22-16(2)21(17(3)26-22)24(30)31-4/h5-8,18,26H,9-14H2,1-4H3,(H,25,28).
What are the key properties of methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 50787554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).