N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide

C13H14N4O — CID 101271283

IUPACN-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide
SMILESN/C(=N\Cc1ccccc1)NC(=O)c1ccc[nH]1
InChIInChI=1S/C13H14N4O/c14-13(16-9-10-5-2-1-3-6-10)17-12(18)11-7-4-8-15-11/h1-8,15H,9H2,(H3,14,16,17,18)
InChIKeyYFALAFWTYUEPCR-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.26
Rot. Bonds3

About N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide

N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide (PubChem CID 101271283) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide
PubChem CID101271283
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC NameN-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide
SMILESN/C(=N\Cc1ccccc1)NC(=O)c1ccc[nH]1
InChIInChI=1S/C13H14N4O/c14-13(16-9-10-5-2-1-3-6-10)17-12(18)11-7-4-8-15-11/h1-8,15H,9H2,(H3,14,16,17,18)
InChIKeyYFALAFWTYUEPCR-UHFFFAOYSA-N
XLogP1.26
TPSA83.27 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide (CID 101271283) is N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide is N/C(=N\Cc1ccccc1)NC(=O)c1ccc[nH]1.
What is the InChIKey of N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide?
The InChIKey is YFALAFWTYUEPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-13(16-9-10-5-2-1-3-6-10)17-12(18)11-7-4-8-15-11/h1-8,15H,9H2,(H3,14,16,17,18).
What are the key properties of N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide?
N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide has a molecular weight of 242.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 101271283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).