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

C32H37N7O6 — CID 54769795

IUPAC3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-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(C#N)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C32H37N7O6/c1-42-27-11-9-24(28(43-2)29(27)44-3)20-39-14-12-38(13-15-39)16-17-45-26-10-8-23(31(41)37-32(34)35)18-25(26)36-30(40)22-6-4-21(19-33)5-7-22/h4-11,18H,12-17,20H2,1-3H3,(H,36,40)(H4,34,35,37,41)
InChIKeyGGLQQIXKZWYXBH-UHFFFAOYSA-N
MW615.69 g/mol
LogP2.45
Rot. Bonds12

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

3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (PubChem CID 54769795) has the molecular formula C32H37N7O6 and a molecular weight of 615.69 g/mol. Its IUPAC name is 3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

Molecular Properties

Compound Name3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
PubChem CID54769795
Molecular FormulaC32H37N7O6
Molecular Weight615.69 g/mol
Exact Mass615.28
IUPAC Name3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-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(C#N)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C32H37N7O6/c1-42-27-11-9-24(28(43-2)29(27)44-3)20-39-14-12-38(13-15-39)16-17-45-26-10-8-23(31(41)37-32(34)35)18-25(26)36-30(40)22-6-4-21(19-33)5-7-22/h4-11,18H,12-17,20H2,1-3H3,(H,36,40)(H4,34,35,37,41)
InChIKeyGGLQQIXKZWYXBH-UHFFFAOYSA-N
XLogP2.45
TPSA177.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.69
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
The IUPAC name of 3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (CID 54769795) is 3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.
What is the SMILES notation for 3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
The canonical SMILES for 3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-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(C#N)cc3)CC2)c(OC)c1OC.
What is the InChIKey of 3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
The InChIKey is GGLQQIXKZWYXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O6/c1-42-27-11-9-24(28(43-2)29(27)44-3)20-39-14-12-38(13-15-39)16-17-45-26-10-8-23(31(41)37-32(34)35)18-25(26)36-30(40)22-6-4-21(19-33)5-7-22/h4-11,18H,12-17,20H2,1-3H3,(H,36,40)(H4,34,35,37,41).
What are the key properties of 3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?
3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide has a molecular weight of 615.69 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is sourced from PubChem (CID 54769795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).