2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C21H27ClIN5O2 — CID 111083944

IUPAC2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCOc1ccc(CNC(=O)C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)cc1.I
InChIInChI=1S/C21H26ClN5O2.HI/c1-29-19-8-2-16(3-9-19)14-24-20(28)15-25-21(23)27-12-10-26(11-13-27)18-6-4-17(22)5-7-18;/h2-9H,10-15H2,1H3,(H2,23,25)(H,24,28);1H
InChIKeyMCJSDIJPJROPAI-UHFFFAOYSA-N
MW543.84 g/mol
LogP2.72
Rot. Bonds6

About 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111083944) has the molecular formula C21H27ClIN5O2 and a molecular weight of 543.84 g/mol. Its IUPAC name is 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111083944
Molecular FormulaC21H27ClIN5O2
Molecular Weight543.84 g/mol
Exact Mass543.09
IUPAC Name2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCOc1ccc(CNC(=O)C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)cc1.I
InChIInChI=1S/C21H26ClN5O2.HI/c1-29-19-8-2-16(3-9-19)14-24-20(28)15-25-21(23)27-12-10-26(11-13-27)18-6-4-17(22)5-7-18;/h2-9H,10-15H2,1H3,(H2,23,25)(H,24,28);1H
InChIKeyMCJSDIJPJROPAI-UHFFFAOYSA-N
XLogP2.72
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.84
LogP ≤ 52.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111037054
N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
CID 58922982
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111290890
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090882
4-(4-fluorophenyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 48515379
ethyl 4-[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164794
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113107969
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111030905
4-(4-fluorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111024115
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111083944) is 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is COc1ccc(CNC(=O)C/N=C(\N)N2CCN(c3ccc(Cl)cc3)CC2)cc1.I.
What is the InChIKey of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is MCJSDIJPJROPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2.HI/c1-29-19-8-2-16(3-9-19)14-24-20(28)15-25-21(23)27-12-10-26(11-13-27)18-6-4-17(22)5-7-18;/h2-9H,10-15H2,1H3,(H2,23,25)(H,24,28);1H.
What are the key properties of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 543.84 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111083944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).