morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate

C13H17ClN3O3+ — CID 7269116

IUPACmorpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate
SMILESO=C(N/N=C\c1ccccc1Cl)OC[NH+]1CCOCC1
InChIInChI=1S/C13H16ClN3O3/c14-12-4-2-1-3-11(12)9-15-16-13(18)20-10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/p+1/b15-9-
InChIKeyPICLQQLMTSOICP-DHDCSXOGSA-O
MW298.75 g/mol
LogP0.27
Rot. Bonds4

About morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate

morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate (PubChem CID 7269116) has the molecular formula C13H17ClN3O3+ and a molecular weight of 298.75 g/mol. Its IUPAC name is morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemorpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate
PubChem CID7269116
Molecular FormulaC13H17ClN3O3+
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC Namemorpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate
SMILESO=C(N/N=C\c1ccccc1Cl)OC[NH+]1CCOCC1
InChIInChI=1S/C13H16ClN3O3/c14-12-4-2-1-3-11(12)9-15-16-13(18)20-10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/p+1/b15-9-
InChIKeyPICLQQLMTSOICP-DHDCSXOGSA-O
XLogP0.27
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 7452279
N-[(2,4-dichlorophenyl)methylideneamino]-3-morpholin-4-ium-4-ylpropanamide
CID 4744533
N-[(E)-(2-chlorophenyl)methylideneamino]cyclopropanecarboxamide
CID 5334576
N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide
CID 829169
[2-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 171131741
2-(2-bromophenoxy)-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 6083444
3,4-dichloro-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 780461
2-bromo-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 4148800
N-[(2-chlorophenyl)methylideneamino]-2-cyanoacetamide
CID 709280
N-[(E)-(2-chlorophenyl)methylideneamino]-2-cyanoacetamide
CID 6883998
N-[(Z)-(2-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5391786
5-bromo-N-[(2-chlorophenyl)methylideneamino]furan-2-carboxamide
CID 932581

Frequently Asked Questions

What is the IUPAC name of morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate?
The IUPAC name of morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate (CID 7269116) is morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate.
What is the SMILES notation for morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate?
The canonical SMILES for morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate is O=C(N/N=C\c1ccccc1Cl)OC[NH+]1CCOCC1.
What is the InChIKey of morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate?
The InChIKey is PICLQQLMTSOICP-DHDCSXOGSA-O. The full InChI is InChI=1S/C13H16ClN3O3/c14-12-4-2-1-3-11(12)9-15-16-13(18)20-10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/p+1/b15-9-.
What are the key properties of morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate?
morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate has a molecular weight of 298.75 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-ium-4-ylmethyl N-[(Z)-(2-chlorophenyl)methylideneamino]carbamate is sourced from PubChem (CID 7269116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).