[1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine

C20H34ClN3O — CID 71202266

IUPAC[1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine
SMILESCOCCN1CCN(C2CCC(CN)(C3C=CC=C(Cl)C3)CC2)CC1
InChIInChI=1S/C20H34ClN3O/c1-25-14-13-23-9-11-24(12-10-23)19-5-7-20(16-22,8-6-19)17-3-2-4-18(21)15-17/h2-4,17,19H,5-16,22H2,1H3
InChIKeyAPSPMVMOCWGZCM-UHFFFAOYSA-N
MW367.97 g/mol
LogP2.84
Rot. Bonds6

About [1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine

[1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine (PubChem CID 71202266) has the molecular formula C20H34ClN3O and a molecular weight of 367.97 g/mol. Its IUPAC name is [1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine
PubChem CID71202266
Molecular FormulaC20H34ClN3O
Molecular Weight367.97 g/mol
Exact Mass367.24
IUPAC Name[1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine
SMILESCOCCN1CCN(C2CCC(CN)(C3C=CC=C(Cl)C3)CC2)CC1
InChIInChI=1S/C20H34ClN3O/c1-25-14-13-23-9-11-24(12-10-23)19-5-7-20(16-22,8-6-19)17-3-2-4-18(21)15-17/h2-4,17,19H,5-16,22H2,1H3
InChIKeyAPSPMVMOCWGZCM-UHFFFAOYSA-N
XLogP2.84
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.97
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine?
The IUPAC name of [1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine (CID 71202266) is [1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine.
What is the SMILES notation for [1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine?
The canonical SMILES for [1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine is COCCN1CCN(C2CCC(CN)(C3C=CC=C(Cl)C3)CC2)CC1.
What is the InChIKey of [1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine?
The InChIKey is APSPMVMOCWGZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN3O/c1-25-14-13-23-9-11-24(12-10-23)19-5-7-20(16-22,8-6-19)17-3-2-4-18(21)15-17/h2-4,17,19H,5-16,22H2,1H3.
What are the key properties of [1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine?
[1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine has a molecular weight of 367.97 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chlorocyclohexa-2,4-dien-1-yl)-4-[4-(2-methoxyethyl)piperazin-1-yl]cyclohexyl]methanamine is sourced from PubChem (CID 71202266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).