2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine

C22H34ClN5 — CID 155555399

IUPAC2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine
SMILESCc1cc(CNCCCCCCCCN=C(N)N)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H34ClN5/c1-17-15-19(18(2)28(17)21-11-9-20(23)10-12-21)16-26-13-7-5-3-4-6-8-14-27-22(24)25/h9-12,15,26H,3-8,13-14,16H2,1-2H3,(H4,24,25,27)
InChIKeySPHOGHVQRUVVOZ-UHFFFAOYSA-N
MW404.00 g/mol
LogP4.45
Rot. Bonds12

About 2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine

2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine (PubChem CID 155555399) has the molecular formula C22H34ClN5 and a molecular weight of 404.00 g/mol. Its IUPAC name is 2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine.

Molecular Properties

Compound Name2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine
PubChem CID155555399
Molecular FormulaC22H34ClN5
Molecular Weight404.00 g/mol
Exact Mass403.25
IUPAC Name2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine
SMILESCc1cc(CNCCCCCCCCN=C(N)N)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H34ClN5/c1-17-15-19(18(2)28(17)21-11-9-20(23)10-12-21)16-26-13-7-5-3-4-6-8-14-27-22(24)25/h9-12,15,26H,3-8,13-14,16H2,1-2H3,(H4,24,25,27)
InChIKeySPHOGHVQRUVVOZ-UHFFFAOYSA-N
XLogP4.45
TPSA81.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.00
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine?
The IUPAC name of 2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine (CID 155555399) is 2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine.
What is the SMILES notation for 2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine?
The canonical SMILES for 2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine is Cc1cc(CNCCCCCCCCN=C(N)N)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine?
The InChIKey is SPHOGHVQRUVVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN5/c1-17-15-19(18(2)28(17)21-11-9-20(23)10-12-21)16-26-13-7-5-3-4-6-8-14-27-22(24)25/h9-12,15,26H,3-8,13-14,16H2,1-2H3,(H4,24,25,27).
What are the key properties of 2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine?
2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine has a molecular weight of 404.00 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine is sourced from PubChem (CID 155555399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).