4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide

C24H45N3O2 — CID 16188551

IUPAC4-tert-butyl-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylpropylamino)butan-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)C(C(=O)NCCCN1CCCCC1)NC(=O)C2CCC(CC2)C(C)(C)C
InChIInChI=1S/C24H45N3O2/c1-18(2)21(23(29)25-14-9-17-27-15-7-6-8-16-27)26-22(28)19-10-12-20(13-11-19)24(3,4)5/h18-21H,6-17H2,1-5H3,(H,25,29)(H,26,28)
InChIKeyWDNUPQJQJLLHTM-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.00
Rot. Bonds9

About 4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide

4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide (PubChem CID 16188551) has the molecular formula C24H45N3O2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylpropylamino)butan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide
PubChem CID16188551
Molecular FormulaC24H45N3O2
Molecular Weight407.60 g/mol
Exact Mass407.35
IUPAC Name4-tert-butyl-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylpropylamino)butan-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)C(C(=O)NCCCN1CCCCC1)NC(=O)C2CCC(CC2)C(C)(C)C
InChIInChI=1S/C24H45N3O2/c1-18(2)21(23(29)25-14-9-17-27-15-7-6-8-16-27)26-22(28)19-10-12-20(13-11-19)24(3,4)5/h18-21H,6-17H2,1-5H3,(H,25,29)(H,26,28)
InChIKeyWDNUPQJQJLLHTM-UHFFFAOYSA-N
XLogP5.00
TPSA61.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity513

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-({2-[butyl(methyl)amino]ethyl}amino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexanecarboxamide
CID 16187659
N-[(3S)-2-oxoazepan-3-yl]-4-pentylcyclohexane-1-carboxamide
CID 11544064
Cyclohexanecarboxylic acid {1-[(cyclohexyl-methyl-carbamoyl)-methyl]-piperidin-4-yl}-amide
CID 6603003
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)propylamino)-3-cyclohexyl-1-oxopropan-2-yl)cyclohexanecarboxamide
CID 49788727
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)propylamino)-3-cyclohexyl-1-oxopropan-2-yl)butyramide
CID 52941697
N-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexanecarboxamide
CID 3237241
2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide
CID 24856211
4-methyl-N-[3-methyl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]cyclohexane-1-carboxamide
CID 3238870
4-methyl-N-(3-methyl-1-{[2-(4-methylpiperidin-1-yl)ethyl]amino}-1-oxobutan-2-yl)cyclohexanecarboxamide
CID 3243893
4-ethyl-N-(3-methyl-1-{[2-(morpholin-4-yl)ethyl]amino}-1-oxobutan-2-yl)cyclohexanecarboxamide
CID 3390135
N-[3-(2-ethylpiperidin-1-yl)propyl]-N~2~-[(4-methylcyclohexyl)carbonyl]isoleucinamide
CID 16187988
1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one
CID 44592922

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide?
The IUPAC name of 4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide (CID 16188551) is 4-tert-butyl-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylpropylamino)butan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide?
The canonical SMILES for 4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide is CC(C)C(C(=O)NCCCN1CCCCC1)NC(=O)C2CCC(CC2)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide?
The InChIKey is WDNUPQJQJLLHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O2/c1-18(2)21(23(29)25-14-9-17-27-15-7-6-8-16-27)26-22(28)19-10-12-20(13-11-19)24(3,4)5/h18-21H,6-17H2,1-5H3,(H,25,29)(H,26,28).
What are the key properties of 4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide?
4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide has a molecular weight of 407.60 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-methyl-1-oxo-1-{[3-(piperidin-1-yl)propyl]amino}butan-2-yl)cyclohexanecarboxamide is sourced from PubChem (CID 16188551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).