2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol

C34H46ClN3O — CID 19026979

IUPAC2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
SMILESCc1cc(N(CCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H46ClN3O/c1-25(2)38(31-24-26(3)23-30(33(31)39)34(4,5)6)18-10-17-36-19-21-37(22-20-36)32(27-11-8-7-9-12-27)28-13-15-29(35)16-14-28/h7-9,11-16,23-25,32,39H,10,17-22H2,1-6H3
InChIKeyANWMQZKRKWJRJS-UHFFFAOYSA-N
MW548.22 g/mol
LogP7.66
Rot. Bonds9

About 2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol

2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol (PubChem CID 19026979) has the molecular formula C34H46ClN3O and a molecular weight of 548.22 g/mol. Its IUPAC name is 2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
PubChem CID19026979
Molecular FormulaC34H46ClN3O
Molecular Weight548.22 g/mol
Exact Mass547.33
IUPAC Name2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
SMILESCc1cc(N(CCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H46ClN3O/c1-25(2)38(31-24-26(3)23-30(33(31)39)34(4,5)6)18-10-17-36-19-21-37(22-20-36)32(27-11-8-7-9-12-27)28-13-15-29(35)16-14-28/h7-9,11-16,23-25,32,39H,10,17-22H2,1-6H3
InChIKeyANWMQZKRKWJRJS-UHFFFAOYSA-N
XLogP7.66
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.22
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147369
4-[(S)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147371
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
CID 10346108
2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol
CID 2129967
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 76956506
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
CID 170602345
2-[4-[(S)-[4-(4-chlorophenyl)phenyl]-phenylmethyl]piperazin-1-yl]ethanol
CID 10250805

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol (CID 19026979) is 2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol is Cc1cc(N(CCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The InChIKey is ANWMQZKRKWJRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN3O/c1-25(2)38(31-24-26(3)23-30(33(31)39)34(4,5)6)18-10-17-36-19-21-37(22-20-36)32(27-11-8-7-9-12-27)28-13-15-29(35)16-14-28/h7-9,11-16,23-25,32,39H,10,17-22H2,1-6H3.
What are the key properties of 2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol has a molecular weight of 548.22 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol is sourced from PubChem (CID 19026979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).