3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C21H23ClN2O3 — CID 103598167

IUPAC3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1C=CC(=O)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C21H23ClN2O3/c1-26-20-8-7-18(22)12-17(20)6-9-21(25)24(15-19-5-3-11-27-19)14-16-4-2-10-23-13-16/h2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3
InChIKeyRPHDCPRIOXUAKO-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.96
Rot. Bonds7

About 3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 103598167) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID103598167
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1C=CC(=O)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C21H23ClN2O3/c1-26-20-8-7-18(22)12-17(20)6-9-21(25)24(15-19-5-3-11-27-19)14-16-4-2-10-23-13-16/h2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3
InChIKeyRPHDCPRIOXUAKO-UHFFFAOYSA-N
XLogP3.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254
(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55900521
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 42484513
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 9194332
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42432873
(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 40850268
(E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42366526
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246
(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 26400235
(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 26400236

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 103598167) is 3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is COc1ccc(Cl)cc1C=CC(=O)N(Cc1cccnc1)CC1CCCO1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is RPHDCPRIOXUAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-26-20-8-7-18(22)12-17(20)6-9-21(25)24(15-19-5-3-11-27-19)14-16-4-2-10-23-13-16/h2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 386.88 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 103598167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).