N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide

C28H30Cl3N3O2 — CID 170795161

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide
SMILESCC(Oc1ccc(-c2ccc(Cl)cc2Cl)cc1CN1CCN(C)CC1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl3N3O2/c1-19(28(35)32-17-20-3-6-23(29)7-4-20)36-27-10-5-21(25-9-8-24(30)16-26(25)31)15-22(27)18-34-13-11-33(2)12-14-34/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,32,35)
InChIKeyCXHWNYGVXSFZNX-UHFFFAOYSA-N
MW546.93 g/mol
LogP6.14
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide

N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide (PubChem CID 170795161) has the molecular formula C28H30Cl3N3O2 and a molecular weight of 546.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide
PubChem CID170795161
Molecular FormulaC28H30Cl3N3O2
Molecular Weight546.93 g/mol
Exact Mass545.14
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide
SMILESCC(Oc1ccc(-c2ccc(Cl)cc2Cl)cc1CN1CCN(C)CC1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl3N3O2/c1-19(28(35)32-17-20-3-6-23(29)7-4-20)36-27-10-5-21(25-9-8-24(30)16-26(25)31)15-22(27)18-34-13-11-33(2)12-14-34/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,32,35)
InChIKeyCXHWNYGVXSFZNX-UHFFFAOYSA-N
XLogP6.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide (CID 170795161) is N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide is CC(Oc1ccc(-c2ccc(Cl)cc2Cl)cc1CN1CCN(C)CC1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide?
The InChIKey is CXHWNYGVXSFZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O2/c1-19(28(35)32-17-20-3-6-23(29)7-4-20)36-27-10-5-21(25-9-8-24(30)16-26(25)31)15-22(27)18-34-13-11-33(2)12-14-34/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,32,35).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide?
N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide has a molecular weight of 546.93 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propanamide is sourced from PubChem (CID 170795161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).