methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate

C22H29N3O3 — CID 50846593

IUPACmethyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)n(CCN3CCCCC3)c2C)cc1
InChIInChI=1S/C22H29N3O3/c1-16-15-20(17(2)25(16)14-13-24-11-5-4-6-12-24)21(26)23-19-9-7-18(8-10-19)22(27)28-3/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,26)
InChIKeySYNMYAHZLNCBTR-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.63
Rot. Bonds6

About methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate

methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate (PubChem CID 50846593) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate
PubChem CID50846593
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)n(CCN3CCCCC3)c2C)cc1
InChIInChI=1S/C22H29N3O3/c1-16-15-20(17(2)25(16)14-13-24-11-5-4-6-12-24)21(26)23-19-9-7-18(8-10-19)22(27)28-3/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,26)
InChIKeySYNMYAHZLNCBTR-UHFFFAOYSA-N
XLogP3.63
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
N-butan-2-yl-2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrole-3-carboxamide
CID 53149865
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068920
ethyl 4-(2-piperidin-1-ylethoxycarbonylamino)benzoate
CID 23276159
N-[4-(cyclopropanecarbonylamino)phenyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 24613983
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
methyl 4-[(2-hydroxy-3-methylbenzoyl)amino]benzoate
CID 43422488
methyl 4-[(2-methoxy-5-methylbenzoyl)amino]benzoate
CID 9043924
methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109090698
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5228524

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate (CID 50846593) is methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)n(CCN3CCCCC3)c2C)cc1.
What is the InChIKey of methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate?
The InChIKey is SYNMYAHZLNCBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16-15-20(17(2)25(16)14-13-24-11-5-4-6-12-24)21(26)23-19-9-7-18(8-10-19)22(27)28-3/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,26).
What are the key properties of methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate?
methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate has a molecular weight of 383.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 50846593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).