(E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C26H23ClN2O2 — CID 42480447

IUPAC(E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCC#CCOc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C26H23ClN2O2/c1-2-3-17-31-24-13-10-21(11-14-24)19-29(20-22-7-6-16-28-18-22)26(30)15-12-23-8-4-5-9-25(23)27/h4-16,18H,17,19-20H2,1H3/b15-12+
InChIKeyJTNZLEYBGMMMOK-NTCAYCPXSA-N
MW430.94 g/mol
LogP5.38
Rot. Bonds8

About (E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 42480447) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID42480447
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name(E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCC#CCOc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C26H23ClN2O2/c1-2-3-17-31-24-13-10-21(11-14-24)19-29(20-22-7-6-16-28-18-22)26(30)15-12-23-8-4-5-9-25(23)27/h4-16,18H,17,19-20H2,1H3/b15-12+
InChIKeyJTNZLEYBGMMMOK-NTCAYCPXSA-N
XLogP5.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42432873
N-[(4-but-2-ynoxyphenyl)methyl]-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 42429960
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 42484513
N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45224339
(E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42366526
N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 42277782
(E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 45209048
(E)-3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 8834576
(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 41016688
(E)-N-benzyl-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 18830823
N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 74497350
3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71961923

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 42480447) is (E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of (E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is JTNZLEYBGMMMOK-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-2-3-17-31-24-13-10-21(11-14-24)19-29(20-22-7-6-16-28-18-22)26(30)15-12-23-8-4-5-9-25(23)27/h4-16,18H,17,19-20H2,1H3/b15-12+.
What are the key properties of (E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 430.94 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 42480447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).