2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine

C22H24ClN5 — CID 69343804

IUPAC2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine
SMILESNC(N)=NN=CCCc1cc(CCc2ccccc2)n(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H24ClN5/c23-19-9-12-20(13-10-19)28-16-18(7-4-14-26-27-22(24)25)15-21(28)11-8-17-5-2-1-3-6-17/h1-3,5-6,9-10,12-16H,4,7-8,11H2,(H4,24,25,27)
InChIKeyXKEKCURPQOKKLI-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.11
Rot. Bonds8

About 2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine

2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine (PubChem CID 69343804) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is 2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine.

Molecular Properties

Compound Name2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine
PubChem CID69343804
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC Name2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine
SMILESNC(N)=NN=CCCc1cc(CCc2ccccc2)n(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H24ClN5/c23-19-9-12-20(13-10-19)28-16-18(7-4-14-26-27-22(24)25)15-21(28)11-8-17-5-2-1-3-6-17/h1-3,5-6,9-10,12-16H,4,7-8,11H2,(H4,24,25,27)
InChIKeyXKEKCURPQOKKLI-UHFFFAOYSA-N
XLogP4.11
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.11
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpropylideneamino)guanidine
CID 5053229
[1-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)pyrrol-2-yl]methanol
CID 100793458
2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine
CID 159168237
(NE)-N-(3-phenylpropylidene)(15N)hydroxylamine
CID 10534827
2-[2-(2,6-dichlorophenyl)ethylideneamino]guanidine
CID 140896130
2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine
CID 137246484
2-[(E)-[3-chloro-4-(2-phenylethoxy)phenyl]methylideneamino]guanidine
CID 87880605
(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 57021173
1-[(4-chlorophenyl)methyl]-4-(2-phenylethyl)imidazole
CID 67751239
methyl N'-(2-phenylethylideneamino)carbamimidothioate
CID 158206951
N'-(3-phenylpropylideneamino)oxamide
CID 4674915
4-chloropent-3-enylbenzene
CID 71383765

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine?
The IUPAC name of 2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine (CID 69343804) is 2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine.
What is the SMILES notation for 2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine?
The canonical SMILES for 2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine is NC(N)=NN=CCCc1cc(CCc2ccccc2)n(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine?
The InChIKey is XKEKCURPQOKKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5/c23-19-9-12-20(13-10-19)28-16-18(7-4-14-26-27-22(24)25)15-21(28)11-8-17-5-2-1-3-6-17/h1-3,5-6,9-10,12-16H,4,7-8,11H2,(H4,24,25,27).
What are the key properties of 2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine?
2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine has a molecular weight of 393.92 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-chlorophenyl)-5-(2-phenylethyl)pyrrol-3-yl]propylideneamino]guanidine is sourced from PubChem (CID 69343804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).