N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride

C32H50ClN3 — CID 69293849

IUPACN-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride
SMILESCCCCC1CNCCN1c1ccc(CNCc2ccccc2)cc1C1CCC(C(C)(C)C)CC1.Cl
InChIInChI=1S/C32H49N3.ClH/c1-5-6-12-29-24-33-19-20-35(29)31-18-13-26(23-34-22-25-10-8-7-9-11-25)21-30(31)27-14-16-28(17-15-27)32(2,3)4;/h7-11,13,18,21,27-29,33-34H,5-6,12,14-17,19-20,22-24H2,1-4H3;1H
InChIKeyKUOANARDYLRMPD-UHFFFAOYSA-N
MW512.23 g/mol
LogP7.69
Rot. Bonds9

About N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride

N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride (PubChem CID 69293849) has the molecular formula C32H50ClN3 and a molecular weight of 512.23 g/mol. Its IUPAC name is N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride
PubChem CID69293849
Molecular FormulaC32H50ClN3
Molecular Weight512.23 g/mol
Exact Mass511.37
IUPAC NameN-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride
SMILESCCCCC1CNCCN1c1ccc(CNCc2ccccc2)cc1C1CCC(C(C)(C)C)CC1.Cl
InChIInChI=1S/C32H49N3.ClH/c1-5-6-12-29-24-33-19-20-35(29)31-18-13-26(23-34-22-25-10-8-7-9-11-25)21-30(31)27-14-16-28(17-15-27)32(2,3)4;/h7-11,13,18,21,27-29,33-34H,5-6,12,14-17,19-20,22-24H2,1-4H3;1H
InChIKeyKUOANARDYLRMPD-UHFFFAOYSA-N
XLogP7.69
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.23
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride?
The IUPAC name of N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride (CID 69293849) is N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride.
What is the SMILES notation for N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride?
The canonical SMILES for N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride is CCCCC1CNCCN1c1ccc(CNCc2ccccc2)cc1C1CCC(C(C)(C)C)CC1.Cl.
What is the InChIKey of N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride?
The InChIKey is KUOANARDYLRMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3.ClH/c1-5-6-12-29-24-33-19-20-35(29)31-18-13-26(23-34-22-25-10-8-7-9-11-25)21-30(31)27-14-16-28(17-15-27)32(2,3)4;/h7-11,13,18,21,27-29,33-34H,5-6,12,14-17,19-20,22-24H2,1-4H3;1H.
What are the key properties of N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride?
N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride has a molecular weight of 512.23 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylcyclohexyl)-4-(2-butylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanamine;hydrochloride is sourced from PubChem (CID 69293849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).