1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

C22H29N5O2 — CID 111216855

IUPAC1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1ccccc1OC
InChIInChI=1S/C22H29N5O2/c1-3-23-22(26-15-18-6-4-5-7-20(18)29-2)25-14-17-8-10-19(11-9-17)27-13-12-24-21(28)16-27/h4-11H,3,12-16H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyCDZPQDLRWZXWPO-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.89
Rot. Bonds7

About 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 111216855) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID111216855
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1ccccc1OC
InChIInChI=1S/C22H29N5O2/c1-3-23-22(26-15-18-6-4-5-7-20(18)29-2)25-14-17-8-10-19(11-9-17)27-13-12-24-21(28)16-27/h4-11H,3,12-16H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyCDZPQDLRWZXWPO-UHFFFAOYSA-N
XLogP1.89
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(2-methoxyphenyl)ethyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111339473
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111576872
2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111894873
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111953549
1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110978665
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111892763
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552283
1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111160708
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 109409898
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111523274

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 111216855) is 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1ccccc1OC.
What is the InChIKey of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is CDZPQDLRWZXWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-3-23-22(26-15-18-6-4-5-7-20(18)29-2)25-14-17-8-10-19(11-9-17)27-13-12-24-21(28)16-27/h4-11H,3,12-16H2,1-2H3,(H,24,28)(H2,23,25,26).
What are the key properties of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 395.51 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111216855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).