1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate

C20H24Cl7N3O3 — CID 141489700

IUPAC1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N3CCOCC3)cc2Cl)CCN1C(=O)OC(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C20H24Cl7N3O3/c1-13-11-28(4-5-30(13)18(31)33-17(19(22,23)24)20(25,26)27)12-14-2-3-15(10-16(14)21)29-6-8-32-9-7-29/h2-3,10,13,17H,4-9,11-12H2,1H3/t13-/m0/s1
InChIKeyKMDZBTZGKOHPND-ZDUSSCGKSA-N
MW602.60 g/mol
LogP5.93
Rot. Bonds4

About 1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate

1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 141489700) has the molecular formula C20H24Cl7N3O3 and a molecular weight of 602.60 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID141489700
Molecular FormulaC20H24Cl7N3O3
Molecular Weight602.60 g/mol
Exact Mass598.96
IUPAC Name1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N3CCOCC3)cc2Cl)CCN1C(=O)OC(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C20H24Cl7N3O3/c1-13-11-28(4-5-30(13)18(31)33-17(19(22,23)24)20(25,26)27)12-14-2-3-15(10-16(14)21)29-6-8-32-9-7-29/h2-3,10,13,17H,4-9,11-12H2,1H3/t13-/m0/s1
InChIKeyKMDZBTZGKOHPND-ZDUSSCGKSA-N
XLogP5.93
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2R)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 71744462
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657077
4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine
CID 170151694
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 158127582
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90468013
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657501
N-[(2-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 114064576
methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
CID 67335502
2-amino-1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]ethanone
CID 117425550
(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 123424906

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 141489700) is 1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(N3CCOCC3)cc2Cl)CCN1C(=O)OC(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KMDZBTZGKOHPND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24Cl7N3O3/c1-13-11-28(4-5-30(13)18(31)33-17(19(22,23)24)20(25,26)27)12-14-2-3-15(10-16(14)21)29-6-8-32-9-7-29/h2-3,10,13,17H,4-9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 602.60 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 141489700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).