N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide

C26H28N4O2 — CID 90280165

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1oc(-c2ccccc2)nc1Cn1c(C)cc(C(=O)NCc2ccc(CN)cc2)c1C
InChIInChI=1S/C26H28N4O2/c1-17-13-23(25(31)28-15-21-11-9-20(14-27)10-12-21)18(2)30(17)16-24-19(3)32-26(29-24)22-7-5-4-6-8-22/h4-13H,14-16,27H2,1-3H3,(H,28,31)
InChIKeyGBMCJVKROFUGFO-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.51
Rot. Bonds7

About N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide (PubChem CID 90280165) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide
PubChem CID90280165
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1oc(-c2ccccc2)nc1Cn1c(C)cc(C(=O)NCc2ccc(CN)cc2)c1C
InChIInChI=1S/C26H28N4O2/c1-17-13-23(25(31)28-15-21-11-9-20(14-27)10-12-21)18(2)30(17)16-24-19(3)32-26(29-24)22-7-5-4-6-8-22/h4-13H,14-16,27H2,1-3H3,(H,28,31)
InChIKeyGBMCJVKROFUGFO-UHFFFAOYSA-N
XLogP4.51
TPSA86.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide (CID 90280165) is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide is Cc1oc(-c2ccccc2)nc1Cn1c(C)cc(C(=O)NCc2ccc(CN)cc2)c1C.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is GBMCJVKROFUGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-17-13-23(25(31)28-15-21-11-9-20(14-27)10-12-21)18(2)30(17)16-24-19(3)32-26(29-24)22-7-5-4-6-8-22/h4-13H,14-16,27H2,1-3H3,(H,28,31).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 90280165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).