N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide

C21H25ClN6O3 — CID 56583578

IUPACN-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)NCCC(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1
InChIInChI=1S/C21H25ClN6O3/c1-15(29)25-16-5-6-18(17(22)14-16)26-21(31)24-9-7-20(30)28-12-10-27(11-13-28)19-4-2-3-8-23-19/h2-6,8,14H,7,9-13H2,1H3,(H,25,29)(H2,24,26,31)
InChIKeyPUINKATWINDJIU-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.55
Rot. Bonds6

About N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide

N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide (PubChem CID 56583578) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide
PubChem CID56583578
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC NameN-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)NCCC(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1
InChIInChI=1S/C21H25ClN6O3/c1-15(29)25-16-5-6-18(17(22)14-16)26-21(31)24-9-7-20(30)28-12-10-27(11-13-28)19-4-2-3-8-23-19/h2-6,8,14H,7,9-13H2,1H3,(H,25,29)(H2,24,26,31)
InChIKeyPUINKATWINDJIU-UHFFFAOYSA-N
XLogP2.55
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide with MolForge

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Related Compounds

2-methyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]butanamide
CID 51100747
1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea
CID 51129476
1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111092217
3-[1-(2-chlorophenyl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572653
N-(3-chlorophenyl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 44760722
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319
3-(4-ethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030253
3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018
2-(4-aminophenyl)-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]acetamide
CID 119870745
3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359516
1-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-phenylurea
CID 110287264
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide?
The IUPAC name of N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide (CID 56583578) is N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=O)NCCC(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide?
The InChIKey is PUINKATWINDJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-15(29)25-16-5-6-18(17(22)14-16)26-21(31)24-9-7-20(30)28-12-10-27(11-13-28)19-4-2-3-8-23-19/h2-6,8,14H,7,9-13H2,1H3,(H,25,29)(H2,24,26,31).
What are the key properties of N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide?
N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide has a molecular weight of 444.92 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide is sourced from PubChem (CID 56583578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).