[4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone

C21H32ClN3O — CID 68596517

IUPAC[4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)C2CCC(Nc3ccc(Cl)cc3)CC2)CC1C
InChIInChI=1S/C21H32ClN3O/c1-15(2)25-13-12-24(14-16(25)3)21(26)17-4-8-19(9-5-17)23-20-10-6-18(22)7-11-20/h6-7,10-11,15-17,19,23H,4-5,8-9,12-14H2,1-3H3
InChIKeyOXOFXHSJHAXTEG-UHFFFAOYSA-N
MW377.96 g/mol
LogP4.25
Rot. Bonds4

About [4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone

[4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 68596517) has the molecular formula C21H32ClN3O and a molecular weight of 377.96 g/mol. Its IUPAC name is [4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID68596517
Molecular FormulaC21H32ClN3O
Molecular Weight377.96 g/mol
Exact Mass377.22
IUPAC Name[4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)C2CCC(Nc3ccc(Cl)cc3)CC2)CC1C
InChIInChI=1S/C21H32ClN3O/c1-15(2)25-13-12-24(14-16(25)3)21(26)17-4-8-19(9-5-17)23-20-10-6-18(22)7-11-20/h6-7,10-11,15-17,19,23H,4-5,8-9,12-14H2,1-3H3
InChIKeyOXOFXHSJHAXTEG-UHFFFAOYSA-N
XLogP4.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-chloroanilino)cyclohexyl]-4-propan-2-ylpiperazine-1-carbaldehyde
CID 87702860
[4-(4-benzoylanilino)cyclohexyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 24900546
1-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea
CID 110874683
[4-(5-chloro-2-fluorophenyl)phenyl]-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 126434019
N-[4-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetamide
CID 50968007
N-(4-chlorophenyl)-4-(4-ethylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147556
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
1-[4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 45235641
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
cyclopropyl-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 25455171
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 42119873
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone (CID 68596517) is [4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)C2CCC(Nc3ccc(Cl)cc3)CC2)CC1C.
What is the InChIKey of [4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is OXOFXHSJHAXTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O/c1-15(2)25-13-12-24(14-16(25)3)21(26)17-4-8-19(9-5-17)23-20-10-6-18(22)7-11-20/h6-7,10-11,15-17,19,23H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of [4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone?
[4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 377.96 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 68596517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).