N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline

C27H23N3O4 — CID 6186932

IUPACN-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1N/N=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H23N3O4/c31-30(32)25-14-8-7-13-24(25)29-28-18-23-15-16-26(33-19-21-9-3-1-4-10-21)27(17-23)34-20-22-11-5-2-6-12-22/h1-18,29H,19-20H2/b28-18-
InChIKeyIKHDKNBMUFBOBZ-VEILYXNESA-N
MW453.50 g/mol
LogP6.20
Rot. Bonds10

About N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline

N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline (PubChem CID 6186932) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline
PubChem CID6186932
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC NameN-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1N/N=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H23N3O4/c31-30(32)25-14-8-7-13-24(25)29-28-18-23-15-16-26(33-19-21-9-3-1-4-10-21)27(17-23)34-20-22-11-5-2-6-12-22/h1-18,29H,19-20H2/b28-18-
InChIKeyIKHDKNBMUFBOBZ-VEILYXNESA-N
XLogP6.20
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 56.20
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

4-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4638398
2-nitro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]aniline
CID 6132295
N-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-methylaniline
CID 4117636
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126114153
3-nitro-N-[(Z)-(3-nitro-4-phenylmethoxyphenyl)methylideneamino]pyridin-2-amine
CID 126109598
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 94831748
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 41270230
2-methoxy-4-[(E)-[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135559917
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-nitroaniline
CID 9059222
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 5339776
N-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101451
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-nitroaniline
CID 6131807

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline?
The IUPAC name of N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline (CID 6186932) is N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline.
What is the SMILES notation for N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline?
The canonical SMILES for N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline is O=[N+]([O-])c1ccccc1N/N=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline?
The InChIKey is IKHDKNBMUFBOBZ-VEILYXNESA-N. The full InChI is InChI=1S/C27H23N3O4/c31-30(32)25-14-8-7-13-24(25)29-28-18-23-15-16-26(33-19-21-9-3-1-4-10-21)27(17-23)34-20-22-11-5-2-6-12-22/h1-18,29H,19-20H2/b28-18-.
What are the key properties of N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline?
N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline has a molecular weight of 453.50 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline is sourced from PubChem (CID 6186932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).