1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea

C21H30N4O3 — CID 6487857

IUPAC1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea
SMILESCC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccc(C)cc3)CCCCC2)CC1
InChIInChI=1S/C21H30N4O3/c1-16-6-8-18(9-7-16)22-20(28)23-21(10-4-3-5-11-21)19(27)25-14-12-24(13-15-25)17(2)26/h6-9H,3-5,10-15H2,1-2H3,(H2,22,23,28)
InChIKeyNANCSMIHDBDNIR-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.51
Rot. Bonds3

About 1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea

1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea (PubChem CID 6487857) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea
PubChem CID6487857
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea
SMILESCC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccc(C)cc3)CCCCC2)CC1
InChIInChI=1S/C21H30N4O3/c1-16-6-8-18(9-7-16)22-20(28)23-21(10-4-3-5-11-21)19(27)25-14-12-24(13-15-25)17(2)26/h6-9H,3-5,10-15H2,1-2H3,(H2,22,23,28)
InChIKeyNANCSMIHDBDNIR-UHFFFAOYSA-N
XLogP2.51
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea (CID 6487857) is 1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea is CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccc(C)cc3)CCCCC2)CC1.
What is the InChIKey of 1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea?
The InChIKey is NANCSMIHDBDNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16-6-8-18(9-7-16)22-20(28)23-21(10-4-3-5-11-21)19(27)25-14-12-24(13-15-25)17(2)26/h6-9H,3-5,10-15H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea?
1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea has a molecular weight of 386.50 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-acetylpiperazine-1-carbonyl)cyclohexyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 6487857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).