N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide

C22H23N3O4 — CID 60535387

IUPACN-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C22H23N3O4/c26-21(13-10-16-8-11-20(12-9-16)25(28)29)23-15-17-4-3-7-19(14-17)24-22(27)18-5-1-2-6-18/h3-4,7-14,18H,1-2,5-6,15H2,(H,23,26)(H,24,27)/b13-10+
InChIKeyRWMKMKSZIUQMHZ-JLHYYAGUSA-N
MW393.44 g/mol
LogP4.05
Rot. Bonds7

About N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 60535387) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID60535387
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C22H23N3O4/c26-21(13-10-16-8-11-20(12-9-16)25(28)29)23-15-17-4-3-7-19(14-17)24-22(27)18-5-1-2-6-18/h3-4,7-14,18H,1-2,5-6,15H2,(H,23,26)(H,24,27)/b13-10+
InChIKeyRWMKMKSZIUQMHZ-JLHYYAGUSA-N
XLogP4.05
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-[[3-(3-methylphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866422
N-[3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535568
N-[3-[[3-(4-ethoxyphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866423
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-4-nitrobenzamide
CID 47063709
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535477
N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide
CID 103599010
4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
CID 60535638
N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 52703092
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 46808204
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 60555743
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119299314
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 60535612

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide (CID 60535387) is N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccc(NC(=O)C2CCCC2)c1.
What is the InChIKey of N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is RWMKMKSZIUQMHZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21(13-10-16-8-11-20(12-9-16)25(28)29)23-15-17-4-3-7-19(14-17)24-22(27)18-5-1-2-6-18/h3-4,7-14,18H,1-2,5-6,15H2,(H,23,26)(H,24,27)/b13-10+.
What are the key properties of N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 393.44 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 60535387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).