N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C20H22Cl2N4O+2 — CID 9390056

IUPACN-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20Cl2N4O/c21-17-4-1-15(2-5-17)13-25-7-9-26(10-8-25)14-20(27)24-19-11-18(22)6-3-16(19)12-23/h1-6,11H,7-10,13-14H2,(H,24,27)/p+2
InChIKeyGPXIDTMXJANEOQ-UHFFFAOYSA-P
MW405.33 g/mol
LogP0.79
Rot. Bonds5

About N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9390056) has the molecular formula C20H22Cl2N4O+2 and a molecular weight of 405.33 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9390056
Molecular FormulaC20H22Cl2N4O+2
Molecular Weight405.33 g/mol
Exact Mass404.12
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20Cl2N4O/c21-17-4-1-15(2-5-17)13-25-7-9-26(10-8-25)14-20(27)24-19-11-18(22)6-3-16(19)12-23/h1-6,11H,7-10,13-14H2,(H,24,27)/p+2
InChIKeyGPXIDTMXJANEOQ-UHFFFAOYSA-P
XLogP0.79
TPSA61.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-chloro-2-cyanophenyl)-2-(4-sulfanylphenyl)acetamide
CID 107031090
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8721004
2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7872756
N-(5-chloro-2-cyanophenyl)-2-(cyclopropylamino)acetamide
CID 54917775
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795
2-(azetidin-3-yl)-N-(5-chloro-2-cyanophenyl)acetamide
CID 64616779
N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9398853
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 9390201
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944
N-(5-chloro-2-cyanophenyl)hexanamide
CID 60628682
N-(5-chloro-2-cyanophenyl)-2-(2-chlorophenyl)acetamide
CID 60628654

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9390056) is N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is GPXIDTMXJANEOQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H20Cl2N4O/c21-17-4-1-15(2-5-17)13-25-7-9-26(10-8-25)14-20(27)24-19-11-18(22)6-3-16(19)12-23/h1-6,11H,7-10,13-14H2,(H,24,27)/p+2.
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 405.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9390056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).