4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide

C12H15ClN4O — CID 157445523

IUPAC4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide
SMILESNC(=NN1CCCC1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN4O/c13-10-5-3-9(4-6-10)11(18)15-12(14)16-17-7-1-2-8-17/h3-6H,1-2,7-8H2,(H3,14,15,16,18)
InChIKeyCTWRQOUIPPAEOB-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.40
Rot. Bonds2

About 4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide

4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide (PubChem CID 157445523) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide
PubChem CID157445523
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide
SMILESNC(=NN1CCCC1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN4O/c13-10-5-3-9(4-6-10)11(18)15-12(14)16-17-7-1-2-8-17/h3-6H,1-2,7-8H2,(H3,14,15,16,18)
InChIKeyCTWRQOUIPPAEOB-UHFFFAOYSA-N
XLogP1.40
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide?
The IUPAC name of 4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide (CID 157445523) is 4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide.
What is the SMILES notation for 4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide?
The canonical SMILES for 4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide is NC(=NN1CCCC1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide?
The InChIKey is CTWRQOUIPPAEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c13-10-5-3-9(4-6-10)11(18)15-12(14)16-17-7-1-2-8-17/h3-6H,1-2,7-8H2,(H3,14,15,16,18).
What are the key properties of 4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide?
4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide has a molecular weight of 266.73 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide is sourced from PubChem (CID 157445523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).