4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide

C21H33N3O3 — CID 23601965

IUPAC4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C21H33N3O3/c1-3-10-22-21(27)16-6-4-15(5-7-16)13-23-17-18(20(26)19(17)25)24-11-8-14(2)9-12-24/h14-16,23H,3-13H2,1-2H3,(H,22,27)
InChIKeyPTEPCRXXFXJRAJ-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.26
Rot. Bonds7

About 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide

4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide (PubChem CID 23601965) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide
PubChem CID23601965
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C21H33N3O3/c1-3-10-22-21(27)16-6-4-15(5-7-16)13-23-17-18(20(26)19(17)25)24-11-8-14(2)9-12-24/h14-16,23H,3-13H2,1-2H3,(H,22,27)
InChIKeyPTEPCRXXFXJRAJ-UHFFFAOYSA-N
XLogP2.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.26
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-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 15945516
N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 23601984
N-(3,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 23601967
N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 23601964
4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide
CID 46261684
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 3243049
N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23602043
N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 11957217
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-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23602017
N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23601933
4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 23601987

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide (CID 23601965) is 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide is CCCNC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1.
What is the InChIKey of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide?
The InChIKey is PTEPCRXXFXJRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-3-10-22-21(27)16-6-4-15(5-7-16)13-23-17-18(20(26)19(17)25)24-11-8-14(2)9-12-24/h14-16,23H,3-13H2,1-2H3,(H,22,27).
What are the key properties of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide?
4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 23601965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).