4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide

C30H42N6O4 — CID 3347511

IUPAC4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(CC/N=C/c2c(O)n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)CC1
InChIInChI=1S/C30H42N6O4/c37-27-26(22-31-16-17-33-18-20-34(21-19-33)29(39)32-23-10-4-1-5-11-23)28(38)36(25-14-8-3-9-15-25)30(40)35(27)24-12-6-2-7-13-24/h1,4-5,10-11,22,24-25,37H,2-3,6-9,12-21H2,(H,32,39)/b31-22+
InChIKeyDZTVKVMZDVMSKK-DFKUXCBWSA-N
MW550.70 g/mol
LogP3.99
Rot. Bonds7

About 4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide

4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 3347511) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide
PubChem CID3347511
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Name4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(CC/N=C/c2c(O)n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)CC1
InChIInChI=1S/C30H42N6O4/c37-27-26(22-31-16-17-33-18-20-34(21-19-33)29(39)32-23-10-4-1-5-11-23)28(38)36(25-14-8-3-9-15-25)30(40)35(27)24-12-6-2-7-13-24/h1,4-5,10-11,22,24-25,37H,2-3,6-9,12-21H2,(H,32,39)/b31-22+
InChIKeyDZTVKVMZDVMSKK-DFKUXCBWSA-N
XLogP3.99
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
N'-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111806060
4-(2-aminoethyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252398
1,3-dicyclohexyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3812735
4-(3-methylbutyl)-N-phenylpiperazine-1-carboxamide
CID 17183789
N-phenyl-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide
CID 121094912
4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252424
N-phenyl-4-prop-2-enylpiperazine-1-carboxamide
CID 23822231
4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 135412863
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 119147661
3-(4-cyclopentylpiperazin-1-yl)-N-phenylpropanamide
CID 86928095
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide (CID 3347511) is 4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(CC/N=C/c2c(O)n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)CC1.
What is the InChIKey of 4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is DZTVKVMZDVMSKK-DFKUXCBWSA-N. The full InChI is InChI=1S/C30H42N6O4/c37-27-26(22-31-16-17-33-18-20-34(21-19-33)29(39)32-23-10-4-1-5-11-23)28(38)36(25-14-8-3-9-15-25)30(40)35(27)24-12-6-2-7-13-24/h1,4-5,10-11,22,24-25,37H,2-3,6-9,12-21H2,(H,32,39)/b31-22+.
What are the key properties of 4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide?
4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 550.70 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 3347511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).