2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid

C22H28ClN3O3 — CID 53095923

IUPAC2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCc1cn(C)c(CC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)c1C(=O)O
InChIInChI=1S/C22H28ClN3O3/c1-15-13-25(2)19(21(15)22(28)29)11-20(27)24-12-16-6-8-26(9-7-16)14-17-4-3-5-18(23)10-17/h3-5,10,13,16H,6-9,11-12,14H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyAUXAMXJZGMULFU-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.26
Rot. Bonds7

About 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid

2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 53095923) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
PubChem CID53095923
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCc1cn(C)c(CC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)c1C(=O)O
InChIInChI=1S/C22H28ClN3O3/c1-15-13-25(2)19(21(15)22(28)29)11-20(27)24-12-16-6-8-26(9-7-16)14-17-4-3-5-18(23)10-17/h3-5,10,13,16H,6-9,11-12,14H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyAUXAMXJZGMULFU-UHFFFAOYSA-N
XLogP3.26
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095921
5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431042
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 22430384
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553
5-amino-N-[(1-benzylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 120645363
3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid
CID 83983457
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
N-[[(3S)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 95204337
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23609211

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (CID 53095923) is 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is Cc1cn(C)c(CC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)c1C(=O)O.
What is the InChIKey of 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is AUXAMXJZGMULFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-15-13-25(2)19(21(15)22(28)29)11-20(27)24-12-16-6-8-26(9-7-16)14-17-4-3-5-18(23)10-17/h3-5,10,13,16H,6-9,11-12,14H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 417.94 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53095923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).