N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C21H22ClN3O4 — CID 8930313

IUPACN'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C21H22ClN3O4/c22-17-6-1-5-16(10-17)14-29-18-7-2-4-15(11-18)12-24-25-21(27)20(26)23-13-19-8-3-9-28-19/h1-2,4-7,10-12,19H,3,8-9,13-14H2,(H,23,26)(H,25,27)/b24-12-/t19-/m0/s1
InChIKeyBJAYPBAADZUWEG-BTMMFNIDSA-N
MW415.88 g/mol
LogP2.66
Rot. Bonds7

About N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 8930313) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID8930313
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC NameN'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C21H22ClN3O4/c22-17-6-1-5-16(10-17)14-29-18-7-2-4-15(11-18)12-24-25-21(27)20(26)23-13-19-8-3-9-28-19/h1-2,4-7,10-12,19H,3,8-9,13-14H2,(H,23,26)(H,25,27)/b24-12-/t19-/m0/s1
InChIKeyBJAYPBAADZUWEG-BTMMFNIDSA-N
XLogP2.66
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8932293
N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8990330
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 8930334
N'-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274195
N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126259118
N'-[(Z)-(4-chlorophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8896296
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8930307
N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 40976909
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8900388
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
5-[(3-chlorophenoxy)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 5039250
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126273203

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 8930313) is N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is O=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1cccc(OCc2cccc(Cl)c2)c1.
What is the InChIKey of N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is BJAYPBAADZUWEG-BTMMFNIDSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-17-6-1-5-16(10-17)14-29-18-7-2-4-15(11-18)12-24-25-21(27)20(26)23-13-19-8-3-9-28-19/h1-2,4-7,10-12,19H,3,8-9,13-14H2,(H,23,26)(H,25,27)/b24-12-/t19-/m0/s1.
What are the key properties of N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 415.88 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 8930313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).