N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide

C20H23ClN2O2 — CID 118345832

IUPACN-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCCCc1cc(Oc2ccc(/C=C/[C@H](C)NC(C)=O)cn2)ccc1Cl
InChIInChI=1S/C20H23ClN2O2/c1-4-5-17-12-18(9-10-19(17)21)25-20-11-8-16(13-22-20)7-6-14(2)23-15(3)24/h6-14H,4-5H2,1-3H3,(H,23,24)/b7-6+/t14-/m0/s1
InChIKeyYOMUDCFPPKJGDT-UZYOAWRESA-N
MW358.87 g/mol
LogP5.02
Rot. Bonds7

About N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide

N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide (PubChem CID 118345832) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
PubChem CID118345832
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC NameN-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCCCc1cc(Oc2ccc(/C=C/[C@H](C)NC(C)=O)cn2)ccc1Cl
InChIInChI=1S/C20H23ClN2O2/c1-4-5-17-12-18(9-10-19(17)21)25-20-11-8-16(13-22-20)7-6-14(2)23-15(3)24/h6-14H,4-5H2,1-3H3,(H,23,24)/b7-6+/t14-/m0/s1
InChIKeyYOMUDCFPPKJGDT-UZYOAWRESA-N
XLogP5.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344596
N-[(2S)-4-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123244335
N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
N-[(E,2S)-4-[6-(4-propan-2-yloxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344356
N-[(2S)-4-[6-(3-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123452310
ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate
CID 118346079
N-[(E,2S)-4-[6-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344359
N-[(E,2S)-4-[6-[2-(cyclopropylmethoxy)pyrimidin-5-yl]oxy-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118345770
N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide
CID 118345291
butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane
CID 143257764
N-[(E,2S)-4-[6-[2-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118346103
N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 71515599

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide (CID 118345832) is N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide is CCCc1cc(Oc2ccc(/C=C/[C@H](C)NC(C)=O)cn2)ccc1Cl.
What is the InChIKey of N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The InChIKey is YOMUDCFPPKJGDT-UZYOAWRESA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-4-5-17-12-18(9-10-19(17)21)25-20-11-8-16(13-22-20)7-6-14(2)23-15(3)24/h6-14H,4-5H2,1-3H3,(H,23,24)/b7-6+/t14-/m0/s1.
What are the key properties of N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide has a molecular weight of 358.87 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 118345832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).