2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine

C21H31N5O2 — CID 155524591

IUPAC2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine
SMILESCC(=O)N1CCN(C(=O)C2(/N=C(\N)Nc3ccc(C)cc3)CCCCC2)CC1
InChIInChI=1S/C21H31N5O2/c1-16-6-8-18(9-7-16)23-20(22)24-21(10-4-3-5-11-21)19(28)26-14-12-25(13-15-26)17(2)27/h6-9H,3-5,10-15H2,1-2H3,(H3,22,23,24)
InChIKeyNFVVPTQVHGBUAA-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.12
Rot. Bonds3

About 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine

2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine (PubChem CID 155524591) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine
PubChem CID155524591
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine
SMILESCC(=O)N1CCN(C(=O)C2(/N=C(\N)Nc3ccc(C)cc3)CCCCC2)CC1
InChIInChI=1S/C21H31N5O2/c1-16-6-8-18(9-7-16)23-20(22)24-21(10-4-3-5-11-21)19(28)26-14-12-25(13-15-26)17(2)27/h6-9H,3-5,10-15H2,1-2H3,(H3,22,23,24)
InChIKeyNFVVPTQVHGBUAA-UHFFFAOYSA-N
XLogP2.12
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine (CID 155524591) is 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine is CC(=O)N1CCN(C(=O)C2(/N=C(\N)Nc3ccc(C)cc3)CCCCC2)CC1.
What is the InChIKey of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine?
The InChIKey is NFVVPTQVHGBUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-16-6-8-18(9-7-16)23-20(22)24-21(10-4-3-5-11-21)19(28)26-14-12-25(13-15-26)17(2)27/h6-9H,3-5,10-15H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine?
2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine has a molecular weight of 385.51 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 155524591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).