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

C21H21N3O5 — CID 17205794

IUPAC4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C21H21N3O5/c25-20(12-5-15-3-10-18(11-4-15)24(27)28)23-17-8-6-16(7-9-17)21(26)22-14-19-2-1-13-29-19/h3-12,19H,1-2,13-14H2,(H,22,26)(H,23,25)/b12-5+
InChIKeyXRDJGFNJNKLOQN-LFYBBSHMSA-N
MW395.42 g/mol
LogP3.16
Rot. Bonds7

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

4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17205794) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17205794
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C21H21N3O5/c25-20(12-5-15-3-10-18(11-4-15)24(27)28)23-17-8-6-16(7-9-17)21(26)22-14-19-2-1-13-29-19/h3-12,19H,1-2,13-14H2,(H,22,26)(H,23,25)/b12-5+
InChIKeyXRDJGFNJNKLOQN-LFYBBSHMSA-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-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161
(E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17186947
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205610
N'-(4-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7323851
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205611
(E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17176026
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
4-[(3-nitrophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7724531
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 17205794) is 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is XRDJGFNJNKLOQN-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-20(12-5-15-3-10-18(11-4-15)24(27)28)23-17-8-6-16(7-9-17)21(26)22-14-19-2-1-13-29-19/h3-12,19H,1-2,13-14H2,(H,22,26)(H,23,25)/b12-5+.
What are the key properties of 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)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 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17205794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).