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

C33H44ClN3O — CID 10437136

IUPAC4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol
SMILESCC(C)N(CCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C33H44ClN3O/c1-25(2)37(30-24-28(33(3,4)5)14-17-31(30)38)19-9-18-35-20-22-36(23-21-35)32(26-10-7-6-8-11-26)27-12-15-29(34)16-13-27/h6-8,10-17,24-25,32,38H,9,18-23H2,1-5H3
InChIKeyYLDZFBCNASIHQU-UHFFFAOYSA-N
MW534.19 g/mol
LogP7.36
Rot. Bonds9

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

4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol (PubChem CID 10437136) has the molecular formula C33H44ClN3O and a molecular weight of 534.19 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol
PubChem CID10437136
Molecular FormulaC33H44ClN3O
Molecular Weight534.19 g/mol
Exact Mass533.32
IUPAC Name4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol
SMILESCC(C)N(CCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C33H44ClN3O/c1-25(2)37(30-24-28(33(3,4)5)14-17-31(30)38)19-9-18-35-20-22-36(23-21-35)32(26-10-7-6-8-11-26)27-12-15-29(34)16-13-27/h6-8,10-17,24-25,32,38H,9,18-23H2,1-5H3
InChIKeyYLDZFBCNASIHQU-UHFFFAOYSA-N
XLogP7.36
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.19
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol?
The IUPAC name of 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol (CID 10437136) is 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol.
What is the SMILES notation for 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol?
The canonical SMILES for 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol is CC(C)N(CCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cc(C(C)(C)C)ccc1O.
What is the InChIKey of 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol?
The InChIKey is YLDZFBCNASIHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN3O/c1-25(2)37(30-24-28(33(3,4)5)14-17-31(30)38)19-9-18-35-20-22-36(23-21-35)32(26-10-7-6-8-11-26)27-12-15-29(34)16-13-27/h6-8,10-17,24-25,32,38H,9,18-23H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol?
4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol has a molecular weight of 534.19 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl-propan-2-ylamino]phenol is sourced from PubChem (CID 10437136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).