N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide

C22H19N3O5 — CID 1010029

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H19N3O5/c1-29-20-12-18(19(25(27)28)13-21(20)30-2)14-23-24-22(26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,26)
InChIKeyKKTFNNSBNQXPRF-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.04
Rot. Bonds7

About N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide

N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide (PubChem CID 1010029) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide
PubChem CID1010029
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H19N3O5/c1-29-20-12-18(19(25(27)28)13-21(20)30-2)14-23-24-22(26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,26)
InChIKeyKKTFNNSBNQXPRF-UHFFFAOYSA-N
XLogP4.04
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
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-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 6169330
4-phenyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3501852
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide
CID 4042622
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 5370784
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211151
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5064739
3-acetamido-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6039924
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5066879
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 126037543
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide (CID 1010029) is N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide is COc1cc(C=NNC(=O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide?
The InChIKey is KKTFNNSBNQXPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-29-20-12-18(19(25(27)28)13-21(20)30-2)14-23-24-22(26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,26).
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide?
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide has a molecular weight of 405.41 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide is sourced from PubChem (CID 1010029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).