2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone

C33H43Cl2N3O2 — CID 138106580

IUPAC2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone
SMILESCC(C)CN(CC(=O)N1CCN(C[C@H](OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1)CC(C)C
InChIInChI=1S/C33H43Cl2N3O2/c1-24(2)19-37(20-25(3)4)22-33(39)38-15-13-36(14-16-38)21-32(30-12-11-29(34)18-31(30)35)40-23-26-9-10-27-7-5-6-8-28(27)17-26/h5-12,17-18,24-25,32H,13-16,19-23H2,1-4H3/t32-/m0/s1
InChIKeyDVNVYWLKGWAELS-YTTGMZPUSA-N
MW584.63 g/mol
LogP7.16
Rot. Bonds12

About 2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone

2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone (PubChem CID 138106580) has the molecular formula C33H43Cl2N3O2 and a molecular weight of 584.63 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone
PubChem CID138106580
Molecular FormulaC33H43Cl2N3O2
Molecular Weight584.63 g/mol
Exact Mass583.27
IUPAC Name2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone
SMILESCC(C)CN(CC(=O)N1CCN(C[C@H](OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1)CC(C)C
InChIInChI=1S/C33H43Cl2N3O2/c1-24(2)19-37(20-25(3)4)22-33(39)38-15-13-36(14-16-38)21-32(30-12-11-29(34)18-31(30)35)40-23-26-9-10-27-7-5-6-8-28(27)17-26/h5-12,17-18,24-25,32H,13-16,19-23H2,1-4H3/t32-/m0/s1
InChIKeyDVNVYWLKGWAELS-YTTGMZPUSA-N
XLogP7.16
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone
CID 142574658
2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone
CID 171638234
1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 92760270
1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-4-methylpentan-1-one
CID 92762057
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate
CID 98417739
1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 92769696
1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46092378
(2-chlorophenyl)-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769697
1-[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 46090441
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55569273
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 51934519

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone (CID 138106580) is 2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone is CC(C)CN(CC(=O)N1CCN(C[C@H](OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1)CC(C)C.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone?
The InChIKey is DVNVYWLKGWAELS-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H43Cl2N3O2/c1-24(2)19-37(20-25(3)4)22-33(39)38-15-13-36(14-16-38)21-32(30-12-11-29(34)18-31(30)35)40-23-26-9-10-27-7-5-6-8-28(27)17-26/h5-12,17-18,24-25,32H,13-16,19-23H2,1-4H3/t32-/m0/s1.
What are the key properties of 2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone?
2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone has a molecular weight of 584.63 g/mol, XLogP of 7.16, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-1-[4-[(2R)-2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 138106580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).