propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H33N3O3 — CID 26958702

IUPACpropan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CC)Cc1ccc(CNC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1
InChIInChI=1S/C23H33N3O3/c1-7-26(8-2)14-19-11-9-18(10-12-19)13-24-22(27)21-16(5)20(17(6)25-21)23(28)29-15(3)4/h9-12,15,25H,7-8,13-14H2,1-6H3,(H,24,27)
InChIKeyXTUUKWFZOJFEFC-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.97
Rot. Bonds9

About propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 26958702) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID26958702
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Namepropan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CC)Cc1ccc(CNC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1
InChIInChI=1S/C23H33N3O3/c1-7-26(8-2)14-19-11-9-18(10-12-19)13-24-22(27)21-16(5)20(17(6)25-21)23(28)29-15(3)4/h9-12,15,25H,7-8,13-14H2,1-6H3,(H,24,27)
InChIKeyXTUUKWFZOJFEFC-UHFFFAOYSA-N
XLogP3.97
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 26958702) is propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCN(CC)Cc1ccc(CNC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1.
What is the InChIKey of propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XTUUKWFZOJFEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-7-26(8-2)14-19-11-9-18(10-12-19)13-24-22(27)21-16(5)20(17(6)25-21)23(28)29-15(3)4/h9-12,15,25H,7-8,13-14H2,1-6H3,(H,24,27).
What are the key properties of propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 26958702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).