4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide

C18H26ClN5O2 — CID 111069176

IUPAC4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)CCOCC1
InChIInChI=1S/C18H26ClN5O2/c19-14-1-3-15(4-2-14)23-7-9-24(10-8-23)17(21)22-13-18(16(20)25)5-11-26-12-6-18/h1-4H,5-13H2,(H2,20,25)(H2,21,22)
InChIKeyZXNMZGOXZQIUMU-UHFFFAOYSA-N
MW379.89 g/mol
LogP1.06
Rot. Bonds4

About 4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide

4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide (PubChem CID 111069176) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
PubChem CID111069176
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Name4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)CCOCC1
InChIInChI=1S/C18H26ClN5O2/c19-14-1-3-15(4-2-14)23-7-9-24(10-8-23)17(21)22-13-18(16(20)25)5-11-26-12-6-18/h1-4H,5-13H2,(H2,20,25)(H2,21,22)
InChIKeyZXNMZGOXZQIUMU-UHFFFAOYSA-N
XLogP1.06
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111068031
4-(4-chlorophenyl)-N'-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine-1-carboximidamide
CID 120973315
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
CID 111069180
4-(4-chlorophenyl)-N'-[[1-(difluoromethyl)cyclopropyl]methyl]piperazine-1-carboximidamide
CID 120662414
4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111089788
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111093183
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111037054
4-(4-chlorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111046626
4-(4-chlorophenyl)-N'-(2-ethyl-2-hydroxybutyl)piperazine-1-carboximidamide;hydroiodide
CID 111089094
4-(4-chlorophenyl)-N'-(furan-3-ylmethyl)piperazine-1-carboximidamide
CID 119118862

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide (CID 111069176) is 4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide is NC(=O)C1(C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)CCOCC1.
What is the InChIKey of 4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide?
The InChIKey is ZXNMZGOXZQIUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O2/c19-14-1-3-15(4-2-14)23-7-9-24(10-8-23)17(21)22-13-18(16(20)25)5-11-26-12-6-18/h1-4H,5-13H2,(H2,20,25)(H2,21,22).
What are the key properties of 4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide?
4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 111069176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).