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

C29H41N3 — CID 23142800

IUPAC1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
SMILESCC1(C)CC(c2cc(-c3ccccn3)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1
InChIInChI=1S/C29H41N3/c1-28(2)18-24(19-29(3,4)21-28)25-17-23(26-7-5-6-12-30-26)10-11-27(25)32-15-13-31(14-16-32)20-22-8-9-22/h5-7,10-12,17,22,24H,8-9,13-16,18-21H2,1-4H3
InChIKeyPELOLZWPNWZGRA-UHFFFAOYSA-N
MW431.67 g/mol
LogP6.60
Rot. Bonds5

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

1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine (PubChem CID 23142800) has the molecular formula C29H41N3 and a molecular weight of 431.67 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
PubChem CID23142800
Molecular FormulaC29H41N3
Molecular Weight431.67 g/mol
Exact Mass431.33
IUPAC Name1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
SMILESCC1(C)CC(c2cc(-c3ccccn3)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1
InChIInChI=1S/C29H41N3/c1-28(2)18-24(19-29(3,4)21-28)25-17-23(26-7-5-6-12-30-26)10-11-27(25)32-15-13-31(14-16-32)20-22-8-9-22/h5-7,10-12,17,22,24H,8-9,13-16,18-21H2,1-4H3
InChIKeyPELOLZWPNWZGRA-UHFFFAOYSA-N
XLogP6.60
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The IUPAC name of 1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine (CID 23142800) is 1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine is CC1(C)CC(c2cc(-c3ccccn3)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The InChIKey is PELOLZWPNWZGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3/c1-28(2)18-24(19-29(3,4)21-28)25-17-23(26-7-5-6-12-30-26)10-11-27(25)32-15-13-31(14-16-32)20-22-8-9-22/h5-7,10-12,17,22,24H,8-9,13-16,18-21H2,1-4H3.
What are the key properties of 1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine has a molecular weight of 431.67 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine is sourced from PubChem (CID 23142800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).