N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide

C24H32N6O2 — CID 111219727

IUPACN-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(\NCCc1ccc(OCC(=O)NC2CC2)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H32N6O2/c1-25-24(30-16-14-29(15-17-30)22-4-2-3-12-26-22)27-13-11-19-5-9-21(10-6-19)32-18-23(31)28-20-7-8-20/h2-6,9-10,12,20H,7-8,11,13-18H2,1H3,(H,25,27)(H,28,31)
InChIKeyLLXDDFUOIYVAGU-UHFFFAOYSA-N
MW436.56 g/mol
LogP1.68
Rot. Bonds8

About N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide

N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111219727) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111219727
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC NameN-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(\NCCc1ccc(OCC(=O)NC2CC2)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H32N6O2/c1-25-24(30-16-14-29(15-17-30)22-4-2-3-12-26-22)27-13-11-19-5-9-21(10-6-19)32-18-23(31)28-20-7-8-20/h2-6,9-10,12,20H,7-8,11,13-18H2,1H3,(H,25,27)(H,28,31)
InChIKeyLLXDDFUOIYVAGU-UHFFFAOYSA-N
XLogP1.68
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 4-[N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163827
methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate
CID 111220439
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111739039
2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 109444154
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 110971170
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 111992787
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 111219245
N'-methyl-N-[2-(4-methylphenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220005
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221607

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide (CID 111219727) is N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide is C/N=C(\NCCc1ccc(OCC(=O)NC2CC2)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is LLXDDFUOIYVAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-25-24(30-16-14-29(15-17-30)22-4-2-3-12-26-22)27-13-11-19-5-9-21(10-6-19)32-18-23(31)28-20-7-8-20/h2-6,9-10,12,20H,7-8,11,13-18H2,1H3,(H,25,27)(H,28,31).
What are the key properties of N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide?
N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 436.56 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111219727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).