2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine

C23H27N5O2 — CID 111720985

IUPAC2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
SMILESN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)Nc1cccc2c1CCCC2
InChIInChI=1S/C23H27N5O2/c24-23(27-20-7-3-5-17-4-1-2-6-19(17)20)26-14-16-8-10-18(11-9-16)22(30)28-13-12-25-21(29)15-28/h3,5,7-11H,1-2,4,6,12-15H2,(H,25,29)(H3,24,26,27)
InChIKeyAVSSJFPHWVXFPK-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.06
Rot. Bonds4

About 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine

2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine (PubChem CID 111720985) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine.

Molecular Properties

Compound Name2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
PubChem CID111720985
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
SMILESN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)Nc1cccc2c1CCCC2
InChIInChI=1S/C23H27N5O2/c24-23(27-20-7-3-5-17-4-1-2-6-19(17)20)26-14-16-8-10-18(11-9-16)22(30)28-13-12-25-21(29)15-28/h3,5,7-11H,1-2,4,6,12-15H2,(H,25,29)(H3,24,26,27)
InChIKeyAVSSJFPHWVXFPK-UHFFFAOYSA-N
XLogP2.06
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.06
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The IUPAC name of 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine (CID 111720985) is 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine.
What is the SMILES notation for 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The canonical SMILES for 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine is N/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)Nc1cccc2c1CCCC2.
What is the InChIKey of 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The InChIKey is AVSSJFPHWVXFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c24-23(27-20-7-3-5-17-4-1-2-6-19(17)20)26-14-16-8-10-18(11-9-16)22(30)28-13-12-25-21(29)15-28/h3,5,7-11H,1-2,4,6,12-15H2,(H,25,29)(H3,24,26,27).
What are the key properties of 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine has a molecular weight of 405.50 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine is sourced from PubChem (CID 111720985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).