N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide

C22H31ClN4O2 — CID 87038127

IUPACN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
SMILESCc1cc(N(CCC#N)C(=O)CN2CCN(C(=O)CCC(C)C)CC2)ccc1Cl
InChIInChI=1S/C22H31ClN4O2/c1-17(2)5-8-21(28)26-13-11-25(12-14-26)16-22(29)27(10-4-9-24)19-6-7-20(23)18(3)15-19/h6-7,15,17H,4-5,8,10-14,16H2,1-3H3
InChIKeyNTRYCRFJAUNNST-UHFFFAOYSA-N
MW418.97 g/mol
LogP3.48
Rot. Bonds8

About N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide

N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide (PubChem CID 87038127) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
PubChem CID87038127
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC NameN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
SMILESCc1cc(N(CCC#N)C(=O)CN2CCN(C(=O)CCC(C)C)CC2)ccc1Cl
InChIInChI=1S/C22H31ClN4O2/c1-17(2)5-8-21(28)26-13-11-25(12-14-26)16-22(29)27(10-4-9-24)19-6-7-20(23)18(3)15-19/h6-7,15,17H,4-5,8,10-14,16H2,1-3H3
InChIKeyNTRYCRFJAUNNST-UHFFFAOYSA-N
XLogP3.48
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 78828219
1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
CID 86928234
ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate
CID 78900591
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 55432605
4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
CID 56505420
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030818
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998694
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509758
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 55915777
2-[4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 46583019

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide (CID 87038127) is N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide is Cc1cc(N(CCC#N)C(=O)CN2CCN(C(=O)CCC(C)C)CC2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide?
The InChIKey is NTRYCRFJAUNNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-17(2)5-8-21(28)26-13-11-25(12-14-26)16-22(29)27(10-4-9-24)19-6-7-20(23)18(3)15-19/h6-7,15,17H,4-5,8,10-14,16H2,1-3H3.
What are the key properties of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide?
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide has a molecular weight of 418.97 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 87038127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).