N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide

C20H28ClN3O3 — CID 20990077

IUPACN-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
SMILESCCOc1cc(CCNC(=O)CC#N)cc(Cl)c1OCCN1CCCCC1
InChIInChI=1S/C20H28ClN3O3/c1-2-26-18-15-16(7-9-23-19(25)6-8-22)14-17(21)20(18)27-13-12-24-10-4-3-5-11-24/h14-15H,2-7,9-13H2,1H3,(H,23,25)
InChIKeyWSLBVPRMUBOKSH-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.18
Rot. Bonds10

About N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide

N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide (PubChem CID 20990077) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
PubChem CID20990077
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC NameN-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
SMILESCCOc1cc(CCNC(=O)CC#N)cc(Cl)c1OCCN1CCCCC1
InChIInChI=1S/C20H28ClN3O3/c1-2-26-18-15-16(7-9-23-19(25)6-8-22)14-17(21)20(18)27-13-12-24-10-4-3-5-11-24/h14-15H,2-7,9-13H2,1H3,(H,23,25)
InChIKeyWSLBVPRMUBOKSH-UHFFFAOYSA-N
XLogP3.18
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-chloro-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
CID 20985725
N-[2-[3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
CID 22683562
3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile
CID 20986085
N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide
CID 20990441
2-[3-chloro-5-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]ethanamine
CID 22681076
4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 20992240
2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide
CID 22685929
3,4,5-triethoxy-N-(2-piperidin-1-ylethoxy)benzamide
CID 110642916
3-(3,4-diethoxyphenyl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 99958476
2-cyano-N-[2-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984674
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide?
The IUPAC name of N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide (CID 20990077) is N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide.
What is the SMILES notation for N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide?
The canonical SMILES for N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide is CCOc1cc(CCNC(=O)CC#N)cc(Cl)c1OCCN1CCCCC1.
What is the InChIKey of N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide?
The InChIKey is WSLBVPRMUBOKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-2-26-18-15-16(7-9-23-19(25)6-8-22)14-17(21)20(18)27-13-12-24-10-4-3-5-11-24/h14-15H,2-7,9-13H2,1H3,(H,23,25).
What are the key properties of N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide?
N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide has a molecular weight of 393.92 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide is sourced from PubChem (CID 20990077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).