4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide

C26H36Cl2N4O2 — CID 143249802

IUPAC4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
SMILESC=C/C=C/C1CCC(N2CCO[C@@H](CN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C2)CC1
InChIInChI=1S/C26H36Cl2N4O2/c1-2-3-4-20-5-8-22(9-6-20)32-15-16-34-23(19-32)18-30-11-13-31(14-12-30)26(33)29-21-7-10-24(27)25(28)17-21/h2-4,7,10,17,20,22-23H,1,5-6,8-9,11-16,18-19H2,(H,29,33)/b4-3+/t20?,22?,23-/m0/s1
InChIKeyQMVNDXPLUXMJGR-BCGHAARQSA-N
MW507.51 g/mol
LogP5.14
Rot. Bonds6

About 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide

4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 143249802) has the molecular formula C26H36Cl2N4O2 and a molecular weight of 507.51 g/mol. Its IUPAC name is 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
PubChem CID143249802
Molecular FormulaC26H36Cl2N4O2
Molecular Weight507.51 g/mol
Exact Mass506.22
IUPAC Name4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
SMILESC=C/C=C/C1CCC(N2CCO[C@@H](CN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C2)CC1
InChIInChI=1S/C26H36Cl2N4O2/c1-2-3-4-20-5-8-22(9-6-20)32-15-16-34-23(19-32)18-30-11-13-31(14-12-30)26(33)29-21-7-10-24(27)25(28)17-21/h2-4,7,10,17,20,22-23H,1,5-6,8-9,11-16,18-19H2,(H,29,33)/b4-3+/t20?,22?,23-/m0/s1
InChIKeyQMVNDXPLUXMJGR-BCGHAARQSA-N
XLogP5.14
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid
CID 67220680
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
[4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate
CID 67220636
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 67220007
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 125165064
4-(oxolan-2-ylmethyl)-N-(3-prop-2-enoxyphenyl)piperazine-1-carboxamide
CID 56826993
4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 60971116
4-(1-benzylpiperidine-4-carbonyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 11576501
(2S)-N-(3-chlorophenyl)-2-(morpholin-4-ylmethyl)morpholine-4-carboxamide
CID 92987988
4-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113105457
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide (CID 143249802) is 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide is C=C/C=C/C1CCC(N2CCO[C@@H](CN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C2)CC1.
What is the InChIKey of 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The InChIKey is QMVNDXPLUXMJGR-BCGHAARQSA-N. The full InChI is InChI=1S/C26H36Cl2N4O2/c1-2-3-4-20-5-8-22(9-6-20)32-15-16-34-23(19-32)18-30-11-13-31(14-12-30)26(33)29-21-7-10-24(27)25(28)17-21/h2-4,7,10,17,20,22-23H,1,5-6,8-9,11-16,18-19H2,(H,29,33)/b4-3+/t20?,22?,23-/m0/s1.
What are the key properties of 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 507.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 143249802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).