3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde

C20H30ClN3O — CID 87702860

IUPAC3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde
SMILESCC(C)N1CCN(C=O)CC1C1CCC(Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O/c1-15(2)24-12-11-23(14-25)13-20(24)16-3-7-18(8-4-16)22-19-9-5-17(21)6-10-19/h5-6,9-10,14-16,18,20,22H,3-4,7-8,11-13H2,1-2H3
InChIKeyMJLVNBZBXNNVLH-UHFFFAOYSA-N
MW363.93 g/mol
LogP3.86
Rot. Bonds5

About 3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde

3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde (PubChem CID 87702860) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is 3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde
PubChem CID87702860
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC Name3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde
SMILESCC(C)N1CCN(C=O)CC1C1CCC(Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O/c1-15(2)24-12-11-23(14-25)13-20(24)16-3-7-18(8-4-16)22-19-9-5-17(21)6-10-19/h5-6,9-10,14-16,18,20,22H,3-4,7-8,11-13H2,1-2H3
InChIKeyMJLVNBZBXNNVLH-UHFFFAOYSA-N
XLogP3.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone
CID 68596517
N-(4-chlorophenyl)-1-(4-phenylbutan-2-yl)piperidin-4-amine
CID 4005434
4-[2-(4-chlorophenyl)-2-cyclopentylacetyl]piperazine-1-carbaldehyde
CID 110408599
N-(4-chlorophenyl)-1-ethylpyrrolidin-3-amine
CID 154333311
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
N-(4-chlorophenyl)-1-pent-1-ynylpiperidin-4-amine
CID 70079263
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
N-(4-chlorophenyl)-1-formylpiperidine-4-carboxamide
CID 89385474
4-(cyclopropylamino)benzaldehyde
CID 83815728
N-(4-fluoro-3-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43719255
2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid
CID 67369153
1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 58339116

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde?
The IUPAC name of 3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde (CID 87702860) is 3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde.
What is the SMILES notation for 3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde?
The canonical SMILES for 3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde is CC(C)N1CCN(C=O)CC1C1CCC(Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde?
The InChIKey is MJLVNBZBXNNVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O/c1-15(2)24-12-11-23(14-25)13-20(24)16-3-7-18(8-4-16)22-19-9-5-17(21)6-10-19/h5-6,9-10,14-16,18,20,22H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde?
3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde has a molecular weight of 363.93 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde is sourced from PubChem (CID 87702860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).