1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine

C19H21ClN4O — CID 111816782

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(N3CC=CC3)cc2)cc1Cl
InChIInChI=1S/C19H21ClN4O/c1-25-18-9-6-15(12-17(18)20)23-19(21)22-13-14-4-7-16(8-5-14)24-10-2-3-11-24/h2-9,12H,10-11,13H2,1H3,(H3,21,22,23)
InChIKeyOIDKMRCODJPAJC-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.65
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine (PubChem CID 111816782) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
PubChem CID111816782
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(N3CC=CC3)cc2)cc1Cl
InChIInChI=1S/C19H21ClN4O/c1-25-18-9-6-15(12-17(18)20)23-19(21)22-13-14-4-7-16(8-5-14)24-10-2-3-11-24/h2-9,12H,10-11,13H2,1H3,(H3,21,22,23)
InChIKeyOIDKMRCODJPAJC-UHFFFAOYSA-N
XLogP3.65
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063369
1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033549
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111036561
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111071830
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048438
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072489

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine (CID 111816782) is 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine is COc1ccc(N/C(N)=N/Cc2ccc(N3CC=CC3)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The InChIKey is OIDKMRCODJPAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-25-18-9-6-15(12-17(18)20)23-19(21)22-13-14-4-7-16(8-5-14)24-10-2-3-11-24/h2-9,12H,10-11,13H2,1H3,(H3,21,22,23).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine has a molecular weight of 356.86 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111816782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).