1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide

C23H37ClN6O — CID 111264363

IUPAC1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(\NCCCCN1CCC(C(N)=O)CC1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H37ClN6O/c1-18-5-6-20(24)17-21(18)29-13-15-30(16-14-29)23(26-2)27-9-3-4-10-28-11-7-19(8-12-28)22(25)31/h5-6,17,19H,3-4,7-16H2,1-2H3,(H2,25,31)(H,26,27)
InChIKeyLGOCPFJCYSCXLD-UHFFFAOYSA-N
MW449.04 g/mol
LogP2.32
Rot. Bonds7

About 1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide

1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111264363) has the molecular formula C23H37ClN6O and a molecular weight of 449.04 g/mol. Its IUPAC name is 1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111264363
Molecular FormulaC23H37ClN6O
Molecular Weight449.04 g/mol
Exact Mass448.27
IUPAC Name1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(\NCCCCN1CCC(C(N)=O)CC1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H37ClN6O/c1-18-5-6-20(24)17-21(18)29-13-15-30(16-14-29)23(26-2)27-9-3-4-10-28-11-7-19(8-12-28)22(25)31/h5-6,17,19H,3-4,7-16H2,1-2H3,(H2,25,31)(H,26,27)
InChIKeyLGOCPFJCYSCXLD-UHFFFAOYSA-N
XLogP2.32
TPSA77.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111264281
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111264280
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 111264177
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111264270
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
1-[4-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111212022
1-[4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111176425
4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111264107
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264168
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
4-(5-chloro-2-methylphenyl)-N-(1-propylpiperidin-4-yl)piperazine-1-carboxamide
CID 78832468
4-(5-chloro-2-methylphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264276

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111264363) is 1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide is C/N=C(\NCCCCN1CCC(C(N)=O)CC1)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is LGOCPFJCYSCXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN6O/c1-18-5-6-20(24)17-21(18)29-13-15-30(16-14-29)23(26-2)27-9-3-4-10-28-11-7-19(8-12-28)22(25)31/h5-6,17,19H,3-4,7-16H2,1-2H3,(H2,25,31)(H,26,27).
What are the key properties of 1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 449.04 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111264363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).