2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide

C29H24N4O5 — CID 6875982

IUPAC2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccccc1C(=O)N/N=C/c1ccccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H24N4O5/c1-20-10-2-5-13-23(20)28(34)31-25-15-7-6-14-24(25)29(35)32-30-18-21-11-4-9-17-27(21)38-19-22-12-3-8-16-26(22)33(36)37/h2-18H,19H2,1H3,(H,31,34)(H,32,35)/b30-18+
InChIKeyIDUNXWDILGIFGV-UXHLAJHPSA-N
MW508.53 g/mol
LogP5.50
Rot. Bonds9

About 2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide

2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 6875982) has the molecular formula C29H24N4O5 and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID6875982
Molecular FormulaC29H24N4O5
Molecular Weight508.53 g/mol
Exact Mass508.17
IUPAC Name2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccccc1C(=O)N/N=C/c1ccccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H24N4O5/c1-20-10-2-5-13-23(20)28(34)31-25-15-7-6-14-24(25)29(35)32-30-18-21-11-4-9-17-27(21)38-19-22-12-3-8-16-26(22)33(36)37/h2-18H,19H2,1H3,(H,31,34)(H,32,35)/b30-18+
InChIKeyIDUNXWDILGIFGV-UXHLAJHPSA-N
XLogP5.50
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.50
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

N-[(2-ethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 676026
N-[(E)-[2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19061040
4-decoxy-N-[(Z)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6274766
2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 54788854
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
CID 4543105
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 5370784
N-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19061038
2-(2-nitrophenyl)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3403586
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135589445
4-chloro-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110338654
2-[(2E)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110338657
N-[(E)-[3-methoxy-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 139070793

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide (CID 6875982) is 2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide is Cc1ccccc1C(=O)Nc1ccccc1C(=O)N/N=C/c1ccccc1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is IDUNXWDILGIFGV-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H24N4O5/c1-20-10-2-5-13-23(20)28(34)31-25-15-7-6-14-24(25)29(35)32-30-18-21-11-4-9-17-27(21)38-19-22-12-3-8-16-26(22)33(36)37/h2-18H,19H2,1H3,(H,31,34)(H,32,35)/b30-18+.
What are the key properties of 2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 508.53 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 6875982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).