2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C21H21N3O5 — CID 40976161

IUPAC2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C21H21N3O5/c25-20(12-9-15-7-10-16(11-8-15)24(27)28)23-19-6-2-1-5-18(19)21(26)22-14-17-4-3-13-29-17/h1-2,5-12,17H,3-4,13-14H2,(H,22,26)(H,23,25)/b12-9+/t17-/m0/s1
InChIKeyKVNZEULBFVMHNW-KQPPXVQYSA-N
MW395.42 g/mol
LogP3.16
Rot. Bonds7

About 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 40976161) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID40976161
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C21H21N3O5/c25-20(12-9-15-7-10-16(11-8-15)24(27)28)23-19-6-2-1-5-18(19)21(26)22-14-17-4-3-13-29-17/h1-2,5-12,17H,3-4,13-14H2,(H,22,26)(H,23,25)/b12-9+/t17-/m0/s1
InChIKeyKVNZEULBFVMHNW-KQPPXVQYSA-N
XLogP3.16
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205794
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42426628
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26724505
2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17193049
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415747
N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 37003737
2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415663
2-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1310311
2-(4-nitrophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1310310
2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17361743
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 26253532

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 40976161) is 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is KVNZEULBFVMHNW-KQPPXVQYSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-20(12-9-15-7-10-16(11-8-15)24(27)28)23-19-6-2-1-5-18(19)21(26)22-14-17-4-3-13-29-17/h1-2,5-12,17H,3-4,13-14H2,(H,22,26)(H,23,25)/b12-9+/t17-/m0/s1.
What are the key properties of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 395.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 40976161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).