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

C23H26ClN3O2 — CID 118346103

IUPACN-[(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
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(C3=CCN(C)CC3)cc2Cl)nc1
InChIInChI=1S/C23H26ClN3O2/c1-16(26-17(2)28)4-5-18-6-9-23(25-15-18)29-22-8-7-20(14-21(22)24)19-10-12-27(3)13-11-19/h4-10,14-16H,11-13H2,1-3H3,(H,26,28)/b5-4+/t16-/m0/s1
InChIKeyNXJXRSQRYBRDMH-APHBUQMISA-N
MW411.93 g/mol
LogP4.78
Rot. Bonds6

About 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

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 (PubChem CID 118346103) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID118346103
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(C3=CCN(C)CC3)cc2Cl)nc1
InChIInChI=1S/C23H26ClN3O2/c1-16(26-17(2)28)4-5-18-6-9-23(25-15-18)29-22-8-7-20(14-21(22)24)19-10-12-27(3)13-11-19/h4-10,14-16H,11-13H2,1-3H3,(H,26,28)/b5-4+/t16-/m0/s1
InChIKeyNXJXRSQRYBRDMH-APHBUQMISA-N
XLogP4.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.78
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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(C3=CCN(C)CC3)cc2Cl)nc1.
What is the InChIKey of 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?
The InChIKey is NXJXRSQRYBRDMH-APHBUQMISA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-16(26-17(2)28)4-5-18-6-9-23(25-15-18)29-22-8-7-20(14-21(22)24)19-10-12-27(3)13-11-19/h4-10,14-16H,11-13H2,1-3H3,(H,26,28)/b5-4+/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 411.93 g/mol, XLogP of 4.78, 6 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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 118346103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).