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

C21H31N5O3 — CID 155515712

IUPAC2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/C2(C(=O)N3CCN(C(C)=O)CC3)CCCCC2)cc1
InChIInChI=1S/C21H31N5O3/c1-16(27)25-12-14-26(15-13-25)19(28)21(10-4-3-5-11-21)24-20(22)23-17-6-8-18(29-2)9-7-17/h6-9H,3-5,10-15H2,1-2H3,(H3,22,23,24)
InChIKeyIEYXYKRAGRFJLX-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.82
Rot. Bonds4

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

2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 155515712) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine
PubChem CID155515712
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/C2(C(=O)N3CCN(C(C)=O)CC3)CCCCC2)cc1
InChIInChI=1S/C21H31N5O3/c1-16(27)25-12-14-26(15-13-25)19(28)21(10-4-3-5-11-21)24-20(22)23-17-6-8-18(29-2)9-7-17/h6-9H,3-5,10-15H2,1-2H3,(H3,22,23,24)
InChIKeyIEYXYKRAGRFJLX-UHFFFAOYSA-N
XLogP1.82
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine (CID 155515712) is 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/C2(C(=O)N3CCN(C(C)=O)CC3)CCCCC2)cc1.
What is the InChIKey of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is IEYXYKRAGRFJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-16(27)25-12-14-26(15-13-25)19(28)21(10-4-3-5-11-21)24-20(22)23-17-6-8-18(29-2)9-7-17/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-methoxyphenyl)guanidine?
2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 401.51 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 155515712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).