1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine

C30H49N3O — CID 69217149

IUPAC1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
SMILESCCO[C@@H]1CCN(c2ccc(N3CCN(CC4CC4)CC3)c(C3CC(C)(C)CC(C)(C)C3)c2)C1
InChIInChI=1S/C30H49N3O/c1-6-34-26-11-12-33(21-26)25-9-10-28(32-15-13-31(14-16-32)20-23-7-8-23)27(17-25)24-18-29(2,3)22-30(4,5)19-24/h9-10,17,23-24,26H,6-8,11-16,18-22H2,1-5H3/t26-/m1/s1
InChIKeyMQBLIFVKEKZGKO-AREMUKBSSA-N
MW467.74 g/mol
LogP6.15
Rot. Bonds7

About 1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine

1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine (PubChem CID 69217149) has the molecular formula C30H49N3O and a molecular weight of 467.74 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
PubChem CID69217149
Molecular FormulaC30H49N3O
Molecular Weight467.74 g/mol
Exact Mass467.39
IUPAC Name1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
SMILESCCO[C@@H]1CCN(c2ccc(N3CCN(CC4CC4)CC3)c(C3CC(C)(C)CC(C)(C)C3)c2)C1
InChIInChI=1S/C30H49N3O/c1-6-34-26-11-12-33(21-26)25-9-10-28(32-15-13-31(14-16-32)20-23-7-8-23)27(17-25)24-18-29(2,3)22-30(4,5)19-24/h9-10,17,23-24,26H,6-8,11-16,18-22H2,1-5H3/t26-/m1/s1
InChIKeyMQBLIFVKEKZGKO-AREMUKBSSA-N
XLogP6.15
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 56.15
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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Related Compounds

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CID 23142963
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CID 139483212
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1-(2-Cyclopentylphenyl)-4-(2-ethoxyethyl)piperazine
CID 3087248
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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The IUPAC name of 1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine (CID 69217149) is 1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine is CCO[C@@H]1CCN(c2ccc(N3CCN(CC4CC4)CC3)c(C3CC(C)(C)CC(C)(C)C3)c2)C1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The InChIKey is MQBLIFVKEKZGKO-AREMUKBSSA-N. The full InChI is InChI=1S/C30H49N3O/c1-6-34-26-11-12-33(21-26)25-9-10-28(32-15-13-31(14-16-32)20-23-7-8-23)27(17-25)24-18-29(2,3)22-30(4,5)19-24/h9-10,17,23-24,26H,6-8,11-16,18-22H2,1-5H3/t26-/m1/s1.
What are the key properties of 1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine has a molecular weight of 467.74 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine is sourced from PubChem (CID 69217149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).