1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine

C27H33N3O — CID 156724503

IUPAC1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine
SMILESCN1CCN(C2CCC(n3ccc(-c4ccc(Oc5ccccc5)cc4)c3)CC2)CC1
InChIInChI=1S/C27H33N3O/c1-28-17-19-29(20-18-28)24-9-11-25(12-10-24)30-16-15-23(21-30)22-7-13-27(14-8-22)31-26-5-3-2-4-6-26/h2-8,13-16,21,24-25H,9-12,17-20H2,1H3
InChIKeyKKYITLGKRLGGSE-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.68
Rot. Bonds5

About 1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine

1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine (PubChem CID 156724503) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine
PubChem CID156724503
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine
SMILESCN1CCN(C2CCC(n3ccc(-c4ccc(Oc5ccccc5)cc4)c3)CC2)CC1
InChIInChI=1S/C27H33N3O/c1-28-17-19-29(20-18-28)24-9-11-25(12-10-24)30-16-15-23(21-30)22-7-13-27(14-8-22)31-26-5-3-2-4-6-26/h2-8,13-16,21,24-25H,9-12,17-20H2,1H3
InChIKeyKKYITLGKRLGGSE-UHFFFAOYSA-N
XLogP5.68
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine
CID 167362366
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
CID 167845906
1-[4-[3-(4-phenoxyphenyl)pyrazol-1-yl]cyclohexyl]piperazine
CID 90969978
1-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356
3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide
CID 159107805
5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine
CID 150305808
4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine
CID 28957881
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 29185356
(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078963

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine?
The IUPAC name of 1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine (CID 156724503) is 1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine?
The canonical SMILES for 1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine is CN1CCN(C2CCC(n3ccc(-c4ccc(Oc5ccccc5)cc4)c3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine?
The InChIKey is KKYITLGKRLGGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-28-17-19-29(20-18-28)24-9-11-25(12-10-24)30-16-15-23(21-30)22-7-13-27(14-8-22)31-26-5-3-2-4-6-26/h2-8,13-16,21,24-25H,9-12,17-20H2,1H3.
What are the key properties of 1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine?
1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine has a molecular weight of 415.58 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine is sourced from PubChem (CID 156724503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).