N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

C23H22Br2N2O3 — CID 99944987

IUPACN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C\c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1OC
InChIInChI=1S/C23H22Br2N2O3/c1-28-22-10-6-18(12-23(22)29-2)14-27-26-13-17-5-9-21(20(25)11-17)30-15-16-3-7-19(24)8-4-16/h3-13,27H,14-15H2,1-2H3/b26-13-
InChIKeyNPCWNDVRGJGWLG-ZMFRSBBQSA-N
MW534.25 g/mol
LogP5.93
Rot. Bonds9

About N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 99944987) has the molecular formula C23H22Br2N2O3 and a molecular weight of 534.25 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID99944987
Molecular FormulaC23H22Br2N2O3
Molecular Weight534.25 g/mol
Exact Mass532.00
IUPAC NameN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C\c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1OC
InChIInChI=1S/C23H22Br2N2O3/c1-28-22-10-6-18(12-23(22)29-2)14-27-26-13-17-5-9-21(20(25)11-17)30-15-16-3-7-19(24)8-4-16/h3-13,27H,14-15H2,1-2H3/b26-13-
InChIKeyNPCWNDVRGJGWLG-ZMFRSBBQSA-N
XLogP5.93
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.25
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133171037
N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133171038
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059945
1-(3,4-dimethoxyphenyl)-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]methanamine
CID 92658500
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945184
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945077
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
1-(3,4-dimethoxyphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]methanamine
CID 92658261
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
2-[4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 133169157
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059893

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 99944987) is N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CN/N=C\c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1OC.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is NPCWNDVRGJGWLG-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H22Br2N2O3/c1-28-22-10-6-18(12-23(22)29-2)14-27-26-13-17-5-9-21(20(25)11-17)30-15-16-3-7-19(24)8-4-16/h3-13,27H,14-15H2,1-2H3/b26-13-.
What are the key properties of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 534.25 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 99944987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).