4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C19H19ClN4O4 — CID 4683808

IUPAC4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN4O4/c1-12(2)17(22-18(25)14-6-8-15(20)9-7-14)19(26)23-21-11-13-4-3-5-16(10-13)24(27)28/h3-12,17H,1-2H3,(H,22,25)(H,23,26)
InChIKeyIJZDMEJLGUZIQZ-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.15
Rot. Bonds7

About 4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 4683808) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID4683808
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN4O4/c1-12(2)17(22-18(25)14-6-8-15(20)9-7-14)19(26)23-21-11-13-4-3-5-16(10-13)24(27)28/h3-12,17H,1-2H3,(H,22,25)(H,23,26)
InChIKeyIJZDMEJLGUZIQZ-UHFFFAOYSA-N
XLogP3.15
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5169135
4-chloro-N-[3-methyl-1-[2-[(4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4305118
4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135679567
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
(2R)-2-(4-chlorophenoxy)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 787801
4-chloro-N-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4691730
4-chloro-N-[1-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3367370
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 5132764
3,4-dichloro-N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3588824
N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6179235
2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide
CID 5196252
N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 947524

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 4683808) is 4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is IJZDMEJLGUZIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-12(2)17(22-18(25)14-6-8-15(20)9-7-14)19(26)23-21-11-13-4-3-5-16(10-13)24(27)28/h3-12,17H,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 402.84 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4683808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).