2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C22H19ClN4O5 — CID 126174761

IUPAC2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)o1
InChIInChI=1S/C22H19ClN4O5/c1-13-11-15(27(30)31)7-9-17(13)20-10-8-16(32-20)12-24-26-21(28)14(2)25-22(29)18-5-3-4-6-19(18)23/h3-12,14H,1-2H3,(H,25,29)(H,26,28)/b24-12-/t14-/m1/s1
InChIKeyMTACINYTMUYTJL-KPQXCZDLSA-N
MW454.87 g/mol
LogP4.09
Rot. Bonds7

About 2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 126174761) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID126174761
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)o1
InChIInChI=1S/C22H19ClN4O5/c1-13-11-15(27(30)31)7-9-17(13)20-10-8-16(32-20)12-24-26-21(28)14(2)25-22(29)18-5-3-4-6-19(18)23/h3-12,14H,1-2H3,(H,25,29)(H,26,28)/b24-12-/t14-/m1/s1
InChIKeyMTACINYTMUYTJL-KPQXCZDLSA-N
XLogP4.09
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-fluoro-N-[(2R)-3-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 126172434
N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 126177531
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593
2-chloro-N-[1-[2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3506541
2-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carboxamide
CID 6038632
2-methyl-N-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carboxamide
CID 4214212
2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 126164900
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126162811
(2R)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide
CID 26984922
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 6077231
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 126174761) is 2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)o1.
What is the InChIKey of 2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is MTACINYTMUYTJL-KPQXCZDLSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c1-13-11-15(27(30)31)7-9-17(13)20-10-8-16(32-20)12-24-26-21(28)14(2)25-22(29)18-5-3-4-6-19(18)23/h3-12,14H,1-2H3,(H,25,29)(H,26,28)/b24-12-/t14-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 454.87 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 126174761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).