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

C20H20ClN3O4 — CID 55509492

IUPACN-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20ClN3O4/c1-13(2)20(26)23-16-7-3-15(4-8-16)12-22-19(25)10-6-14-5-9-17(21)18(11-14)24(27)28/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,26)/b10-6+
InChIKeyNTYCJRZGFPFJRJ-UXBLZVDNSA-N
MW401.85 g/mol
LogP4.17
Rot. Bonds7

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

N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 55509492) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID55509492
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20ClN3O4/c1-13(2)20(26)23-16-7-3-15(4-8-16)12-22-19(25)10-6-14-5-9-17(21)18(11-14)24(27)28/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,26)/b10-6+
InChIKeyNTYCJRZGFPFJRJ-UXBLZVDNSA-N
XLogP4.17
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.17
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-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
CID 38018241
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 24636622
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide
CID 6171271
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
(E)-3-(4-acetamidophenyl)-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 51333626
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 24644491

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide (CID 55509492) is N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is NTYCJRZGFPFJRJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-13(2)20(26)23-16-7-3-15(4-8-16)12-22-19(25)10-6-14-5-9-17(21)18(11-14)24(27)28/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,26)/b10-6+.
What are the key properties of N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 401.85 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 55509492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).