N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

C25H33N3O3 — CID 23602043

IUPACN-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)c1
InChIInChI=1S/C25H33N3O3/c1-16-12-17(2)14-20(13-16)27-25(31)19-8-6-18(7-9-19)15-26-21-22(24(30)23(21)29)28-10-4-3-5-11-28/h12-14,18-19,26H,3-11,15H2,1-2H3,(H,27,31)
InChIKeyBDYSBCABTIHBRU-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.75
Rot. Bonds6

About N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (PubChem CID 23602043) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
PubChem CID23602043
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)c1
InChIInChI=1S/C25H33N3O3/c1-16-12-17(2)14-20(13-16)27-25(31)19-8-6-18(7-9-19)15-26-21-22(24(30)23(21)29)28-10-4-3-5-11-28/h12-14,18-19,26H,3-11,15H2,1-2H3,(H,27,31)
InChIKeyBDYSBCABTIHBRU-UHFFFAOYSA-N
XLogP3.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 23601967
N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23601933
N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 23601964
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 3243049
N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 15945516
4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide
CID 46261684
4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide
CID 23601965
N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23602017
4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 23601987
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 98467376
N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 11957217
3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
CID 5309896

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (CID 23602043) is N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is Cc1cc(C)cc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is BDYSBCABTIHBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-16-12-17(2)14-20(13-16)27-25(31)19-8-6-18(7-9-19)15-26-21-22(24(30)23(21)29)28-10-4-3-5-11-28/h12-14,18-19,26H,3-11,15H2,1-2H3,(H,27,31).
What are the key properties of N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23602043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).