but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

C23H38N4O3 — CID 143776520

IUPACbut-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC#CCOC(=O)N1CCC(C)(N2CCC(N(C(N)=O)C3CCCCC3)CC2)CC1
InChIInChI=1S/C23H38N4O3/c1-3-4-18-30-22(29)25-16-12-23(2,13-17-25)26-14-10-20(11-15-26)27(21(24)28)19-8-6-5-7-9-19/h19-20H,5-18H2,1-2H3,(H2,24,28)
InChIKeyQZAOWBIXZGSSKZ-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.18
Rot. Bonds4

About but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 143776520) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID143776520
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Namebut-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC#CCOC(=O)N1CCC(C)(N2CCC(N(C(N)=O)C3CCCCC3)CC2)CC1
InChIInChI=1S/C23H38N4O3/c1-3-4-18-30-22(29)25-16-12-23(2,13-17-25)26-14-10-20(11-15-26)27(21(24)28)19-8-6-5-7-9-19/h19-20H,5-18H2,1-2H3,(H2,24,28)
InChIKeyQZAOWBIXZGSSKZ-UHFFFAOYSA-N
XLogP3.18
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]urea;ethane
CID 143776516
but-2-ynyl pyrrolidine-1-carboxylate
CID 141248106
but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
CID 143776524
but-2-ynyl 4-ethylpiperidine-1-carboxylate
CID 70798628
prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 163881415
ethyl 3-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]pyrrolidine-1-carboxylate
CID 143591983
ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 66757233
1-cycloheptyl-1-[4-(methoxymethyl)cyclohexyl]urea
CID 67489638
1-cyclohexyl-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]urea
CID 67489629
ethyl 4-[2-[acetyl(cycloheptyl)amino]acetyl]piperazine-1-carboxylate
CID 113166314
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
1-[cyclohexyl(ethyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145564

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (CID 143776520) is but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is CC#CCOC(=O)N1CCC(C)(N2CCC(N(C(N)=O)C3CCCCC3)CC2)CC1.
What is the InChIKey of but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is QZAOWBIXZGSSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-3-4-18-30-22(29)25-16-12-23(2,13-17-25)26-14-10-20(11-15-26)27(21(24)28)19-8-6-5-7-9-19/h19-20H,5-18H2,1-2H3,(H2,24,28).
What are the key properties of but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 418.58 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 143776520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).