2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine

C24H33N5O — CID 111172217

IUPAC2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NC(C)CCc1ccccc1
InChIInChI=1S/C24H33N5O/c1-20(13-14-21-9-5-3-6-10-21)27-24(25-2)26-19-23(30)29-17-15-28(16-18-29)22-11-7-4-8-12-22/h3-12,20H,13-19H2,1-2H3,(H2,25,26,27)
InChIKeyJDEPFYVEBIHQPF-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.52
Rot. Bonds7

About 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine

2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111172217) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111172217
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NC(C)CCc1ccccc1
InChIInChI=1S/C24H33N5O/c1-20(13-14-21-9-5-3-6-10-21)27-24(25-2)26-19-23(30)29-17-15-28(16-18-29)22-11-7-4-8-12-22/h3-12,20H,13-19H2,1-2H3,(H2,25,26,27)
InChIKeyJDEPFYVEBIHQPF-UHFFFAOYSA-N
XLogP2.52
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.52
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'}

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Related Compounds

2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111200102
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171709
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172236
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 110371175
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111875949
2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-phenylbutanamide
CID 113097440
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940523
2-benzyl-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953224
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine (CID 111172217) is 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine is C/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NC(C)CCc1ccccc1.
What is the InChIKey of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is JDEPFYVEBIHQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-20(13-14-21-9-5-3-6-10-21)27-24(25-2)26-19-23(30)29-17-15-28(16-18-29)22-11-7-4-8-12-22/h3-12,20H,13-19H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine?
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 407.56 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111172217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).