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

C21H23ClN2O3 — CID 118344344

IUPACN-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC3CC3)cc2Cl)nc1
InChIInChI=1S/C21H23ClN2O3/c1-14(24-15(2)25)3-4-16-7-10-21(23-12-16)27-20-9-8-18(11-19(20)22)26-13-17-5-6-17/h3-4,7-12,14,17H,5-6,13H2,1-2H3,(H,24,25)/b4-3+/t14-/m0/s1
InChIKeyVZCGWUMVIRBBSB-XGACYXMMSA-N
MW386.88 g/mol
LogP4.85
Rot. Bonds8

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

N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide (PubChem CID 118344344) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
PubChem CID118344344
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC NameN-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC3CC3)cc2Cl)nc1
InChIInChI=1S/C21H23ClN2O3/c1-14(24-15(2)25)3-4-16-7-10-21(23-12-16)27-20-9-8-18(11-19(20)22)26-13-17-5-6-17/h3-4,7-12,14,17H,5-6,13H2,1-2H3,(H,24,25)/b4-3+/t14-/m0/s1
InChIKeyVZCGWUMVIRBBSB-XGACYXMMSA-N
XLogP4.85
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide (CID 118344344) is N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide is CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC3CC3)cc2Cl)nc1.
What is the InChIKey of N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The InChIKey is VZCGWUMVIRBBSB-XGACYXMMSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-14(24-15(2)25)3-4-16-7-10-21(23-12-16)27-20-9-8-18(11-19(20)22)26-13-17-5-6-17/h3-4,7-12,14,17H,5-6,13H2,1-2H3,(H,24,25)/b4-3+/t14-/m0/s1.
What are the key properties of N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide has a molecular weight of 386.88 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[6-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 118344344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).