1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide

C29H32Cl2N4O5 — CID 156638374

IUPAC1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide
SMILESCC1OCC(COc2ccc(N3CCN(C(=O)N/N=C/c4cccc(O)c4)CC3)cc2)O1.Clc1cccc(Cl)c1
InChIInChI=1S/C23H28N4O5.C6H4Cl2/c1-17-30-15-22(32-17)16-31-21-7-5-19(6-8-21)26-9-11-27(12-10-26)23(29)25-24-14-18-3-2-4-20(28)13-18;7-5-2-1-3-6(8)4-5/h2-8,13-14,17,22,28H,9-12,15-16H2,1H3,(H,25,29);1-4H/b24-14+;
InChIKeyNQZKMIACKRRUOP-SXMBIPSUSA-N
MW587.50 g/mol
LogP5.39
Rot. Bonds6

About 1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide

1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide (PubChem CID 156638374) has the molecular formula C29H32Cl2N4O5 and a molecular weight of 587.50 g/mol. Its IUPAC name is 1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide
PubChem CID156638374
Molecular FormulaC29H32Cl2N4O5
Molecular Weight587.50 g/mol
Exact Mass586.17
IUPAC Name1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide
SMILESCC1OCC(COc2ccc(N3CCN(C(=O)N/N=C/c4cccc(O)c4)CC3)cc2)O1.Clc1cccc(Cl)c1
InChIInChI=1S/C23H28N4O5.C6H4Cl2/c1-17-30-15-22(32-17)16-31-21-7-5-19(6-8-21)26-9-11-27(12-10-26)23(29)25-24-14-18-3-2-4-20(28)13-18;7-5-2-1-3-6(8)4-5/h2-8,13-14,17,22,28H,9-12,15-16H2,1H3,(H,25,29);1-4H/b24-14+;
InChIKeyNQZKMIACKRRUOP-SXMBIPSUSA-N
XLogP5.39
TPSA95.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate
CID 144680480
1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide
CID 144680482
N-[(4-chlorophenyl)methylideneamino]-4-phenylpiperazine-1-carboxamide
CID 132770474
2-(3-chlorophenoxy)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5401693
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 5393352
1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 144680469
1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 139229719
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 5407450
N-[(3-chlorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2477195
4-[(4-chlorophenyl)methoxy]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 51061006
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8930313
4-(3-chlorophenyl)-N-(methoxymethyl)piperazine-1-carboxamide
CID 110675953

Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide?
The IUPAC name of 1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide (CID 156638374) is 1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide is CC1OCC(COc2ccc(N3CCN(C(=O)N/N=C/c4cccc(O)c4)CC3)cc2)O1.Clc1cccc(Cl)c1.
What is the InChIKey of 1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide?
The InChIKey is NQZKMIACKRRUOP-SXMBIPSUSA-N. The full InChI is InChI=1S/C23H28N4O5.C6H4Cl2/c1-17-30-15-22(32-17)16-31-21-7-5-19(6-8-21)26-9-11-27(12-10-26)23(29)25-24-14-18-3-2-4-20(28)13-18;7-5-2-1-3-6(8)4-5/h2-8,13-14,17,22,28H,9-12,15-16H2,1H3,(H,25,29);1-4H/b24-14+;.
What are the key properties of 1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide?
1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide has a molecular weight of 587.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichlorobenzene;N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[4-[(2-methyl-1,3-dioxolan-4-yl)methoxy]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 156638374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).