2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine

C15H17ClN4O — CID 177375508

IUPAC2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine
SMILESNC(N)=NCCCn1cccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C15H17ClN4O/c16-12-6-2-1-5-11(12)14(21)13-7-3-9-20(13)10-4-8-19-15(17)18/h1-3,5-7,9H,4,8,10H2,(H4,17,18,19)
InChIKeyDQKLJMOCCRWNIA-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.04
Rot. Bonds6

About 2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine

2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine (PubChem CID 177375508) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine
PubChem CID177375508
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine
SMILESNC(N)=NCCCn1cccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C15H17ClN4O/c16-12-6-2-1-5-11(12)14(21)13-7-3-9-20(13)10-4-8-19-15(17)18/h1-3,5-7,9H,4,8,10H2,(H4,17,18,19)
InChIKeyDQKLJMOCCRWNIA-UHFFFAOYSA-N
XLogP2.04
TPSA86.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine?
The IUPAC name of 2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine (CID 177375508) is 2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine is NC(N)=NCCCn1cccc1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine?
The InChIKey is DQKLJMOCCRWNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c16-12-6-2-1-5-11(12)14(21)13-7-3-9-20(13)10-4-8-19-15(17)18/h1-3,5-7,9H,4,8,10H2,(H4,17,18,19).
What are the key properties of 2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine?
2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine has a molecular weight of 304.78 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-chlorobenzoyl)pyrrol-1-yl]propyl]guanidine is sourced from PubChem (CID 177375508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).