1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

C24H42N6O — CID 110998799

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H42N6O/c1-5-28(6-2)16-10-11-21(3)27-24(25-4)26-15-14-23(31)30-19-17-29(18-20-30)22-12-8-7-9-13-22/h7-9,12-13,21H,5-6,10-11,14-20H2,1-4H3,(H2,25,26,27)
InChIKeyNKLPQJYJOMUXFJ-UHFFFAOYSA-N
MW430.64 g/mol
LogP2.40
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 110998799) has the molecular formula C24H42N6O and a molecular weight of 430.64 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID110998799
Molecular FormulaC24H42N6O
Molecular Weight430.64 g/mol
Exact Mass430.34
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H42N6O/c1-5-28(6-2)16-10-11-21(3)27-24(25-4)26-15-14-23(31)30-19-17-29(18-20-30)22-12-8-7-9-13-22/h7-9,12-13,21H,5-6,10-11,14-20H2,1-4H3,(H2,25,26,27)
InChIKeyNKLPQJYJOMUXFJ-UHFFFAOYSA-N
XLogP2.40
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110998798
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110998832
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981322
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172217
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110998063
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110998186
2-methyl-1-(2-methylcyclopropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111961272
1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 110998001
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325373
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 110999013

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 110998799) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is CCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is NKLPQJYJOMUXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O/c1-5-28(6-2)16-10-11-21(3)27-24(25-4)26-15-14-23(31)30-19-17-29(18-20-30)22-12-8-7-9-13-22/h7-9,12-13,21H,5-6,10-11,14-20H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 430.64 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 110998799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).