[2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate

C23H28Cl2N2O4 — CID 59932494

IUPAC[2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate
SMILESCNCCCCOc1c(Cl)cc(C(=O)N[C@H](C)Cc2ccccc2)c(OC(C)=O)c1Cl
InChIInChI=1S/C23H28Cl2N2O4/c1-15(13-17-9-5-4-6-10-17)27-23(29)18-14-19(24)22(30-12-8-7-11-26-3)20(25)21(18)31-16(2)28/h4-6,9-10,14-15,26H,7-8,11-13H2,1-3H3,(H,27,29)/t15-/m1/s1
InChIKeyMNHXXGZMBWWISO-OAHLLOKOSA-N
MW467.39 g/mol
LogP4.66
Rot. Bonds11

About [2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate

[2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate (PubChem CID 59932494) has the molecular formula C23H28Cl2N2O4 and a molecular weight of 467.39 g/mol. Its IUPAC name is [2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate
PubChem CID59932494
Molecular FormulaC23H28Cl2N2O4
Molecular Weight467.39 g/mol
Exact Mass466.14
IUPAC Name[2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate
SMILESCNCCCCOc1c(Cl)cc(C(=O)N[C@H](C)Cc2ccccc2)c(OC(C)=O)c1Cl
InChIInChI=1S/C23H28Cl2N2O4/c1-15(13-17-9-5-4-6-10-17)27-23(29)18-14-19(24)22(30-12-8-7-11-26-3)20(25)21(18)31-16(2)28/h4-6,9-10,14-15,26H,7-8,11-13H2,1-3H3,(H,27,29)/t15-/m1/s1
InChIKeyMNHXXGZMBWWISO-OAHLLOKOSA-N
XLogP4.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59932458
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 160528400
2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide
CID 107029219
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 158086950
ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59901914
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
3-amino-2-chloro-N-(1-phenylpropan-2-yl)benzamide
CID 115930534
3,4-dichloro-N-[(2S)-1-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
CID 70988226

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate (CID 59932494) is [2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate is CNCCCCOc1c(Cl)cc(C(=O)N[C@H](C)Cc2ccccc2)c(OC(C)=O)c1Cl.
What is the InChIKey of [2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is MNHXXGZMBWWISO-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28Cl2N2O4/c1-15(13-17-9-5-4-6-10-17)27-23(29)18-14-19(24)22(30-12-8-7-11-26-3)20(25)21(18)31-16(2)28/h4-6,9-10,14-15,26H,7-8,11-13H2,1-3H3,(H,27,29)/t15-/m1/s1.
What are the key properties of [2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate?
[2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 467.39 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 59932494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).