N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide

C31H36Cl2N6O6 — CID 54770014

IUPACN-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
SMILESCOc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccc(Cl)cc3Cl)CC2)c(OC)c1OC
InChIInChI=1S/C31H36Cl2N6O6/c1-42-26-9-5-20(27(43-2)28(26)44-3)18-39-12-10-38(11-13-39)14-15-45-25-8-4-19(29(40)37-31(34)35)16-24(25)36-30(41)22-7-6-21(32)17-23(22)33/h4-9,16-17H,10-15,18H2,1-3H3,(H,36,41)(H4,34,35,37,40)
InChIKeyJYUIOKIJTPLVGE-UHFFFAOYSA-N
MW659.57 g/mol
LogP3.88
Rot. Bonds12

About N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide

N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (PubChem CID 54770014) has the molecular formula C31H36Cl2N6O6 and a molecular weight of 659.57 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
PubChem CID54770014
Molecular FormulaC31H36Cl2N6O6
Molecular Weight659.57 g/mol
Exact Mass658.21
IUPAC NameN-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
SMILESCOc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccc(Cl)cc3Cl)CC2)c(OC)c1OC
InChIInChI=1S/C31H36Cl2N6O6/c1-42-26-9-5-20(27(43-2)28(26)44-3)18-39-12-10-38(11-13-39)14-15-45-25-8-4-19(29(40)37-31(34)35)16-24(25)36-30(41)22-7-6-21(32)17-23(22)33/h4-9,16-17H,10-15,18H2,1-3H3,(H,36,41)(H4,34,35,37,40)
InChIKeyJYUIOKIJTPLVGE-UHFFFAOYSA-N
XLogP3.88
TPSA153.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (CID 54770014) is N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is COc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccc(Cl)cc3Cl)CC2)c(OC)c1OC.
What is the InChIKey of N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
The InChIKey is JYUIOKIJTPLVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N6O6/c1-42-26-9-5-20(27(43-2)28(26)44-3)18-39-12-10-38(11-13-39)14-15-45-25-8-4-19(29(40)37-31(34)35)16-24(25)36-30(41)22-7-6-21(32)17-23(22)33/h4-9,16-17H,10-15,18H2,1-3H3,(H,36,41)(H4,34,35,37,40).
What are the key properties of N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide has a molecular weight of 659.57 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[(2,4-dichlorobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is sourced from PubChem (CID 54770014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).