1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine

C18H24ClN5 — CID 42633171

IUPAC1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine
SMILESCCCCCC/N=C(\N)N/N=C/c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN5/c1-2-3-4-5-12-21-18(20)23-22-14-17-7-6-13-24(17)16-10-8-15(19)9-11-16/h6-11,13-14H,2-5,12H2,1H3,(H3,20,21,23)/b22-14+
InChIKeyWLICPSVNWGUYAG-HYARGMPZSA-N
MW345.88 g/mol
LogP3.95
Rot. Bonds8

About 1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine

1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine (PubChem CID 42633171) has the molecular formula C18H24ClN5 and a molecular weight of 345.88 g/mol. Its IUPAC name is 1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine.

Molecular Properties

Compound Name1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine
PubChem CID42633171
Molecular FormulaC18H24ClN5
Molecular Weight345.88 g/mol
Exact Mass345.17
IUPAC Name1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine
SMILESCCCCCC/N=C(\N)N/N=C/c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN5/c1-2-3-4-5-12-21-18(20)23-22-14-17-7-6-13-24(17)16-10-8-15(19)9-11-16/h6-11,13-14H,2-5,12H2,1H3,(H3,20,21,23)/b22-14+
InChIKeyWLICPSVNWGUYAG-HYARGMPZSA-N
XLogP3.95
TPSA67.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126223643
N-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide
CID 962789
1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea
CID 10826971
4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7317234
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600
[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 957187
[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea
CID 958256
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 4264037
4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256508

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine?
The IUPAC name of 1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine (CID 42633171) is 1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine.
What is the SMILES notation for 1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine?
The canonical SMILES for 1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine is CCCCCC/N=C(\N)N/N=C/c1cccn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine?
The InChIKey is WLICPSVNWGUYAG-HYARGMPZSA-N. The full InChI is InChI=1S/C18H24ClN5/c1-2-3-4-5-12-21-18(20)23-22-14-17-7-6-13-24(17)16-10-8-15(19)9-11-16/h6-11,13-14H,2-5,12H2,1H3,(H3,20,21,23)/b22-14+.
What are the key properties of 1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine?
1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine has a molecular weight of 345.88 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-hexylguanidine is sourced from PubChem (CID 42633171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).