N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide

C18H18N4O4 — CID 6062602

IUPACN'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
SMILESO=C(CC(=O)N/N=C\c1ccccc1[N+](=O)[O-])NCCc1ccccc1
InChIInChI=1S/C18H18N4O4/c23-17(19-11-10-14-6-2-1-3-7-14)12-18(24)21-20-13-15-8-4-5-9-16(15)22(25)26/h1-9,13H,10-12H2,(H,19,23)(H,21,24)/b20-13-
InChIKeyKXBVJLPSAWCBKT-MOSHPQCFSA-N
MW354.37 g/mol
LogP1.79
Rot. Bonds8

About N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide

N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide (PubChem CID 6062602) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide.

Molecular Properties

Compound NameN'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
PubChem CID6062602
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
SMILESO=C(CC(=O)N/N=C\c1ccccc1[N+](=O)[O-])NCCc1ccccc1
InChIInChI=1S/C18H18N4O4/c23-17(19-11-10-14-6-2-1-3-7-14)12-18(24)21-20-13-15-8-4-5-9-16(15)22(25)26/h1-9,13H,10-12H2,(H,19,23)(H,21,24)/b20-13-
InChIKeyKXBVJLPSAWCBKT-MOSHPQCFSA-N
XLogP1.79
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide
CID 3511498
N'-(benzylideneamino)-N-(2-phenylethyl)propanediamide
CID 3102448
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
CID 6018671
4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 2254790
N'-[(3-methylphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
CID 23723111
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
(4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide
CID 94833743

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide?
The IUPAC name of N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide (CID 6062602) is N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide.
What is the SMILES notation for N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide?
The canonical SMILES for N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide is O=C(CC(=O)N/N=C\c1ccccc1[N+](=O)[O-])NCCc1ccccc1.
What is the InChIKey of N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide?
The InChIKey is KXBVJLPSAWCBKT-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-17(19-11-10-14-6-2-1-3-7-14)12-18(24)21-20-13-15-8-4-5-9-16(15)22(25)26/h1-9,13H,10-12H2,(H,19,23)(H,21,24)/b20-13-.
What are the key properties of N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide?
N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide has a molecular weight of 354.37 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide is sourced from PubChem (CID 6062602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).