2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine

C22H31N5O — CID 59693720

IUPAC2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine
SMILESC/N=C(\N)NCCC[C@H]1C(=O)N(CCc2ccc3ccccc3c2)CCN1C
InChIInChI=1S/C22H31N5O/c1-24-22(23)25-12-5-8-20-21(28)27(15-14-26(20)2)13-11-17-9-10-18-6-3-4-7-19(18)16-17/h3-4,6-7,9-10,16,20H,5,8,11-15H2,1-2H3,(H3,23,24,25)/t20-/m0/s1
InChIKeySSIOTMKYGKJIEE-FQEVSTJZSA-N
MW381.52 g/mol
LogP1.84
Rot. Bonds7

About 2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine

2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine (PubChem CID 59693720) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine
PubChem CID59693720
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine
SMILESC/N=C(\N)NCCC[C@H]1C(=O)N(CCc2ccc3ccccc3c2)CCN1C
InChIInChI=1S/C22H31N5O/c1-24-22(23)25-12-5-8-20-21(28)27(15-14-26(20)2)13-11-17-9-10-18-6-3-4-7-19(18)16-17/h3-4,6-7,9-10,16,20H,5,8,11-15H2,1-2H3,(H3,23,24,25)/t20-/m0/s1
InChIKeySSIOTMKYGKJIEE-FQEVSTJZSA-N
XLogP1.84
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine?
The IUPAC name of 2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine (CID 59693720) is 2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine is C/N=C(\N)NCCC[C@H]1C(=O)N(CCc2ccc3ccccc3c2)CCN1C.
What is the InChIKey of 2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine?
The InChIKey is SSIOTMKYGKJIEE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31N5O/c1-24-22(23)25-12-5-8-20-21(28)27(15-14-26(20)2)13-11-17-9-10-18-6-3-4-7-19(18)16-17/h3-4,6-7,9-10,16,20H,5,8,11-15H2,1-2H3,(H3,23,24,25)/t20-/m0/s1.
What are the key properties of 2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine?
2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine has a molecular weight of 381.52 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 59693720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).