[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone

C29H47N3O2 — CID 58767727

IUPAC[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone
SMILESCCCCN1CCN(c2ccc(C(=O)N3CCOCC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C29H47N3O2/c1-6-7-10-30-11-13-31(14-12-30)26-9-8-23(27(33)32-15-17-34-18-16-32)19-25(26)24-20-28(2,3)22-29(4,5)21-24/h8-9,19,24H,6-7,10-18,20-22H2,1-5H3
InChIKeyGVTRFKNBBORSIG-UHFFFAOYSA-N
MW469.71 g/mol
LogP5.40
Rot. Bonds6

About [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone

[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone (PubChem CID 58767727) has the molecular formula C29H47N3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone
PubChem CID58767727
Molecular FormulaC29H47N3O2
Molecular Weight469.71 g/mol
Exact Mass469.37
IUPAC Name[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone
SMILESCCCCN1CCN(c2ccc(C(=O)N3CCOCC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C29H47N3O2/c1-6-7-10-30-11-13-31(14-12-30)26-9-8-23(27(33)32-15-17-34-18-16-32)19-25(26)24-20-28(2,3)22-29(4,5)21-24/h8-9,19,24H,6-7,10-18,20-22H2,1-5H3
InChIKeyGVTRFKNBBORSIG-UHFFFAOYSA-N
XLogP5.40
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
CID 23142311
4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
CID 23141652
1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine
CID 11988824
1-[4-methyl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine
CID 11245244
1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141599
1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 58767702
1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
CID 23141939
1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141658
1-[4-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
CID 23142849
1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
CID 23141674
4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine
CID 23141870
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone (CID 58767727) is [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone is CCCCN1CCN(c2ccc(C(=O)N3CCOCC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.
What is the InChIKey of [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is GVTRFKNBBORSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O2/c1-6-7-10-30-11-13-31(14-12-30)26-9-8-23(27(33)32-15-17-34-18-16-32)19-25(26)24-20-28(2,3)22-29(4,5)21-24/h8-9,19,24H,6-7,10-18,20-22H2,1-5H3.
What are the key properties of [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone?
[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 469.71 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58767727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).