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

C20H23N3OS — CID 90281198

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cccs1
InChIInChI=1S/C20H23N3OS/c1-14-10-19(15(2)23(14)13-18-4-3-9-25-18)20(24)22-12-17-7-5-16(11-21)6-8-17/h3-10H,11-13,21H2,1-2H3,(H,22,24)
InChIKeyZMXSBHQMBIJZCD-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.60
Rot. Bonds6

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

N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 90281198) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID90281198
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cccs1
InChIInChI=1S/C20H23N3OS/c1-14-10-19(15(2)23(14)13-18-4-3-9-25-18)20(24)22-12-17-7-5-16(11-21)6-8-17/h3-10H,11-13,21H2,1-2H3,(H,22,24)
InChIKeyZMXSBHQMBIJZCD-UHFFFAOYSA-N
XLogP3.60
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 90281198) is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cccs1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is ZMXSBHQMBIJZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-14-10-19(15(2)23(14)13-18-4-3-9-25-18)20(24)22-12-17-7-5-16(11-21)6-8-17/h3-10H,11-13,21H2,1-2H3,(H,22,24).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 90281198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).