1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride

C29H50ClN3O — CID 23142615

IUPAC1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
SMILESCCCN1CCN(c2ccc(N3CCC(OCC)C3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C29H49N3O.ClH/c1-7-12-30-14-16-31(17-15-30)27-10-9-24(32-13-11-25(21-32)33-8-2)18-26(27)23-19-28(3,4)22-29(5,6)20-23;/h9-10,18,23,25H,7-8,11-17,19-22H2,1-6H3;1H
InChIKeyYRVLSHLXWNECLN-UHFFFAOYSA-N
MW492.19 g/mol
LogP6.58
Rot. Bonds7

About 1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride

1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride (PubChem CID 23142615) has the molecular formula C29H50ClN3O and a molecular weight of 492.19 g/mol. Its IUPAC name is 1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
PubChem CID23142615
Molecular FormulaC29H50ClN3O
Molecular Weight492.19 g/mol
Exact Mass491.36
IUPAC Name1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
SMILESCCCN1CCN(c2ccc(N3CCC(OCC)C3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C29H49N3O.ClH/c1-7-12-30-14-16-31(17-15-30)27-10-9-24(32-13-11-25(21-32)33-8-2)18-26(27)23-19-28(3,4)22-29(5,6)20-23;/h9-10,18,23,25H,7-8,11-17,19-22H2,1-6H3;1H
InChIKeyYRVLSHLXWNECLN-UHFFFAOYSA-N
XLogP6.58
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.19
LogP ≤ 56.58
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-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride?
The IUPAC name of 1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride (CID 23142615) is 1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride.
What is the SMILES notation for 1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride?
The canonical SMILES for 1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride is CCCN1CCN(c2ccc(N3CCC(OCC)C3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl.
What is the InChIKey of 1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride?
The InChIKey is YRVLSHLXWNECLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O.ClH/c1-7-12-30-14-16-31(17-15-30)27-10-9-24(32-13-11-25(21-32)33-8-2)18-26(27)23-19-28(3,4)22-29(5,6)20-23;/h9-10,18,23,25H,7-8,11-17,19-22H2,1-6H3;1H.
What are the key properties of 1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride?
1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride has a molecular weight of 492.19 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride is sourced from PubChem (CID 23142615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).