2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide

C22H27ClN4O3 — CID 78857275

IUPAC2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide
SMILESCOc1ccc(Cl)cc1CN1CCN(C(C)C(=O)Nc2oc(C)c(C)c2C#N)CC1
InChIInChI=1S/C22H27ClN4O3/c1-14-16(3)30-22(19(14)12-24)25-21(28)15(2)27-9-7-26(8-10-27)13-17-11-18(23)5-6-20(17)29-4/h5-6,11,15H,7-10,13H2,1-4H3,(H,25,28)
InChIKeyAOHWFZYKACVYII-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.57
Rot. Bonds6

About 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide

2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide (PubChem CID 78857275) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide
PubChem CID78857275
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide
SMILESCOc1ccc(Cl)cc1CN1CCN(C(C)C(=O)Nc2oc(C)c(C)c2C#N)CC1
InChIInChI=1S/C22H27ClN4O3/c1-14-16(3)30-22(19(14)12-24)25-21(28)15(2)27-9-7-26(8-10-27)13-17-11-18(23)5-6-20(17)29-4/h5-6,11,15H,7-10,13H2,1-4H3,(H,25,28)
InChIKeyAOHWFZYKACVYII-UHFFFAOYSA-N
XLogP3.57
TPSA81.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 51325438
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 86918779
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9436296
N-(3-chloro-4-methoxyphenyl)-2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55432519
(2S)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8997506
(2S)-N-ethyl-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 8997732
(2S)-N-cyclopentyl-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 8997511
(2S)-N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 32720606
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30721542
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 112771065
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30620929
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide?
The IUPAC name of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide (CID 78857275) is 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide.
What is the SMILES notation for 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide?
The canonical SMILES for 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide is COc1ccc(Cl)cc1CN1CCN(C(C)C(=O)Nc2oc(C)c(C)c2C#N)CC1.
What is the InChIKey of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide?
The InChIKey is AOHWFZYKACVYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-14-16(3)30-22(19(14)12-24)25-21(28)15(2)27-9-7-26(8-10-27)13-17-11-18(23)5-6-20(17)29-4/h5-6,11,15H,7-10,13H2,1-4H3,(H,25,28).
What are the key properties of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide?
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide has a molecular weight of 430.94 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)propanamide is sourced from PubChem (CID 78857275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).