1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

C21H28N4O — CID 111996957

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H28N4O/c1-3-22-21(23-14-17-5-4-6-20(26)13-17)24-18-11-12-25(15-18)19-9-7-16(2)8-10-19/h4-10,13,18,26H,3,11-12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyCWWIQFIPHLZSIW-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.03
Rot. Bonds5

About 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (PubChem CID 111996957) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
PubChem CID111996957
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H28N4O/c1-3-22-21(23-14-17-5-4-6-20(26)13-17)24-18-11-12-25(15-18)19-9-7-16(2)8-10-19/h4-10,13,18,26H,3,11-12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyCWWIQFIPHLZSIW-UHFFFAOYSA-N
XLogP3.03
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111924339
N-[3-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111924349
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111924220
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111923940
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111923880
4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111924021
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111924053
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
CID 111996797
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111923421
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909198

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (CID 111996957) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\Cc1cccc(O)c1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The InChIKey is CWWIQFIPHLZSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-22-21(23-14-17-5-4-6-20(26)13-17)24-18-11-12-25(15-18)19-9-7-16(2)8-10-19/h4-10,13,18,26H,3,11-12,14-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine has a molecular weight of 352.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111996957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).