1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride

C30H52ClN3O — CID 68975190

IUPAC1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCC[C@H]3COC)cc2C2CCC(CC)(CC)CC2)CC1.Cl
InChIInChI=1S/C30H51N3O.ClH/c1-5-8-17-31-19-21-32(22-20-31)29-12-11-26(33-18-9-10-27(33)24-34-4)23-28(29)25-13-15-30(6-2,7-3)16-14-25;/h11-12,23,25,27H,5-10,13-22,24H2,1-4H3;1H/t27-;/m0./s1
InChIKeyPEBHIHBXGPQPQL-YCBFMBTMSA-N
MW506.22 g/mol
LogP7.11
Rot. Bonds10

About 1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride

1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride (PubChem CID 68975190) has the molecular formula C30H52ClN3O and a molecular weight of 506.22 g/mol. Its IUPAC name is 1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride
PubChem CID68975190
Molecular FormulaC30H52ClN3O
Molecular Weight506.22 g/mol
Exact Mass505.38
IUPAC Name1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCC[C@H]3COC)cc2C2CCC(CC)(CC)CC2)CC1.Cl
InChIInChI=1S/C30H51N3O.ClH/c1-5-8-17-31-19-21-32(22-20-31)29-12-11-26(33-18-9-10-27(33)24-34-4)23-28(29)25-13-15-30(6-2,7-3)16-14-25;/h11-12,23,25,27H,5-10,13-22,24H2,1-4H3;1H/t27-;/m0./s1
InChIKeyPEBHIHBXGPQPQL-YCBFMBTMSA-N
XLogP7.11
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.22
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride (CID 68975190) is 1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride is CCCCN1CCN(c2ccc(N3CCC[C@H]3COC)cc2C2CCC(CC)(CC)CC2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride?
The InChIKey is PEBHIHBXGPQPQL-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H51N3O.ClH/c1-5-8-17-31-19-21-32(22-20-31)29-12-11-26(33-18-9-10-27(33)24-34-4)23-28(29)25-13-15-30(6-2,7-3)16-14-25;/h11-12,23,25,27H,5-10,13-22,24H2,1-4H3;1H/t27-;/m0./s1.
What are the key properties of 1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride?
1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride has a molecular weight of 506.22 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride is sourced from PubChem (CID 68975190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).