methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate

C21H27N3O3 — CID 17409445

IUPACmethyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(CN3CCCC3)cc2)c1C
InChIInChI=1S/C21H27N3O3/c1-14-18(21(26)27-3)15(2)23-19(14)20(25)22-12-16-6-8-17(9-7-16)13-24-10-4-5-11-24/h6-9,23H,4-5,10-13H2,1-3H3,(H,22,25)
InChIKeyFHCJOPIEBHNWEF-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.94
Rot. Bonds6

About methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 17409445) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID17409445
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(CN3CCCC3)cc2)c1C
InChIInChI=1S/C21H27N3O3/c1-14-18(21(26)27-3)15(2)23-19(14)20(25)22-12-16-6-8-17(9-7-16)13-24-10-4-5-11-24/h6-9,23H,4-5,10-13H2,1-3H3,(H,22,25)
InChIKeyFHCJOPIEBHNWEF-UHFFFAOYSA-N
XLogP2.94
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3,5-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 17402412
ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 18168226
2,4,5-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 38710650
methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743
2,3-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1H-indole-5-carboxamide
CID 26447126
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
2-methoxyethyl 2,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719061
2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55719565
6-methoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 39983983
2-(2-methoxyethylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119836256
methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 87043344
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 17409445) is methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(CN3CCCC3)cc2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FHCJOPIEBHNWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-18(21(26)27-3)15(2)23-19(14)20(25)22-12-16-6-8-17(9-7-16)13-24-10-4-5-11-24/h6-9,23H,4-5,10-13H2,1-3H3,(H,22,25).
What are the key properties of methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.94, 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-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17409445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).