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

C22H29N3O4 — CID 18168226

IUPACethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(CN3CCOCC3)cc2)c1C
InChIInChI=1S/C22H29N3O4/c1-4-29-22(27)20-15(2)19(16(3)24-20)21(26)23-13-17-5-7-18(8-6-17)14-25-9-11-28-12-10-25/h5-8,24H,4,9-14H2,1-3H3,(H,23,26)
InChIKeyIOKQVMFKLGIHDZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.57
Rot. Bonds7

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

ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 18168226) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID18168226
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(CN3CCOCC3)cc2)c1C
InChIInChI=1S/C22H29N3O4/c1-4-29-22(27)20-15(2)19(16(3)24-20)21(26)23-13-17-5-7-18(8-6-17)14-25-9-11-28-12-10-25/h5-8,24H,4,9-14H2,1-3H3,(H,23,26)
InChIKeyIOKQVMFKLGIHDZ-UHFFFAOYSA-N
XLogP2.57
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate (CID 18168226) is ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(CN3CCOCC3)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is IOKQVMFKLGIHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-29-22(27)20-15(2)19(16(3)24-20)21(26)23-13-17-5-7-18(8-6-17)14-25-9-11-28-12-10-25/h5-8,24H,4,9-14H2,1-3H3,(H,23,26).
What are the key properties of ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18168226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).