2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C22H24N2O4 — CID 26724505

IUPAC2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C22H24N2O4/c1-27-17-7-4-6-16(14-17)11-12-21(25)24-20-10-3-2-9-19(20)22(26)23-15-18-8-5-13-28-18/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3,(H,23,26)(H,24,25)/b12-11+/t18-/m1/s1
InChIKeyNTJYZZVMJCHAED-IENJSVCTSA-N
MW380.44 g/mol
LogP3.26
Rot. Bonds7

About 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 26724505) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID26724505
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C22H24N2O4/c1-27-17-7-4-6-16(14-17)11-12-21(25)24-20-10-3-2-9-19(20)22(26)23-15-18-8-5-13-28-18/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3,(H,23,26)(H,24,25)/b12-11+/t18-/m1/s1
InChIKeyNTJYZZVMJCHAED-IENJSVCTSA-N
XLogP3.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26254393
2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415663
2-[[(2R)-2-(3-methoxyphenoxy)butanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 28577313
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415747
2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 125058359
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
2-[(2-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133204331
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
3,5-dichloro-4-methoxy-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17361831
N-[[(2R)-oxolan-2-yl]methyl]-2-[[3-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 42427228
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 26724505) is 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is COc1cccc(/C=C/C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1.
What is the InChIKey of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is NTJYZZVMJCHAED-IENJSVCTSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-17-7-4-6-16(14-17)11-12-21(25)24-20-10-3-2-9-19(20)22(26)23-15-18-8-5-13-28-18/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3,(H,23,26)(H,24,25)/b12-11+/t18-/m1/s1.
What are the key properties of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 380.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 26724505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).