N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide

C26H26Cl2N4O4 — CID 20517401

IUPACN-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(/C=N/c3cc(Cl)c(/N=C/N(C)C)cc3Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C26H26Cl2N4O4/c1-32(2)15-30-22-13-19(27)21(12-20(22)28)29-14-16-6-8-18(9-7-16)31-26(33)17-10-23(34-3)25(36-5)24(11-17)35-4/h6-15H,1-5H3,(H,31,33)/b29-14+,30-15+
InChIKeyVMYWFBKFKSFPHS-VMTVTTGYSA-N
MW529.42 g/mol
LogP6.24
Rot. Bonds9

About N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide

N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 20517401) has the molecular formula C26H26Cl2N4O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide
PubChem CID20517401
Molecular FormulaC26H26Cl2N4O4
Molecular Weight529.42 g/mol
Exact Mass528.13
IUPAC NameN-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(/C=N/c3cc(Cl)c(/N=C/N(C)C)cc3Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C26H26Cl2N4O4/c1-32(2)15-30-22-13-19(27)21(12-20(22)28)29-14-16-6-8-18(9-7-16)31-26(33)17-10-23(34-3)25(36-5)24(11-17)35-4/h6-15H,1-5H3,(H,31,33)/b29-14+,30-15+
InChIKeyVMYWFBKFKSFPHS-VMTVTTGYSA-N
XLogP6.24
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739
N-[4-[[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435593
(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 21486337
N-[4-[[(Z)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435606
N-(2,4,5-trichlorophenyl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 5165015
3-chloro-4,5-dimethoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679409
N-(4-tert-butylphenyl)-3-chloro-4,5-dimethoxybenzamide
CID 7913840
ethyl 4-[(3-chloro-4,5-dimethoxybenzoyl)amino]benzoate
CID 26253075
3,4,5-trimethoxy-N-(4-phenyldiazenylphenyl)benzamide
CID 3504342
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 135738409
N-[4-[[3,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]acetamide
CID 13064597
N-[4-[3-(dimethylamino)propylamino]phenyl]-3,4,5-trimethoxybenzamide
CID 112981526

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide (CID 20517401) is N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(/C=N/c3cc(Cl)c(/N=C/N(C)C)cc3Cl)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is VMYWFBKFKSFPHS-VMTVTTGYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4/c1-32(2)15-30-22-13-19(27)21(12-20(22)28)29-14-16-6-8-18(9-7-16)31-26(33)17-10-23(34-3)25(36-5)24(11-17)35-4/h6-15H,1-5H3,(H,31,33)/b29-14+,30-15+.
What are the key properties of N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide?
N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 529.42 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2,5-dichloro-4-(dimethylaminomethylideneamino)phenyl]iminomethyl]phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 20517401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).