4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride

C23H31BrClN5O4 — CID 174535228

IUPAC4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
SMILESCOc1ccc(CN2CCN(Cc3cc(C(=O)N=C(N)N)ccc3Br)CC2)c(OC)c1OC.Cl
InChIInChI=1S/C23H30BrN5O4.ClH/c1-31-19-7-5-16(20(32-2)21(19)33-3)13-28-8-10-29(11-9-28)14-17-12-15(4-6-18(17)24)22(30)27-23(25)26;/h4-7,12H,8-11,13-14H2,1-3H3,(H4,25,26,27,30);1H
InChIKeyFVVIKGOQYVGSLI-UHFFFAOYSA-N
MW556.89 g/mol
LogP2.63
Rot. Bonds8

About 4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride

4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride (PubChem CID 174535228) has the molecular formula C23H31BrClN5O4 and a molecular weight of 556.89 g/mol. Its IUPAC name is 4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
PubChem CID174535228
Molecular FormulaC23H31BrClN5O4
Molecular Weight556.89 g/mol
Exact Mass555.12
IUPAC Name4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
SMILESCOc1ccc(CN2CCN(Cc3cc(C(=O)N=C(N)N)ccc3Br)CC2)c(OC)c1OC.Cl
InChIInChI=1S/C23H30BrN5O4.ClH/c1-31-19-7-5-16(20(32-2)21(19)33-3)13-28-8-10-29(11-9-28)14-17-12-15(4-6-18(17)24)22(30)27-23(25)26;/h4-7,12H,8-11,13-14H2,1-3H3,(H4,25,26,27,30);1H
InChIKeyFVVIKGOQYVGSLI-UHFFFAOYSA-N
XLogP2.63
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.89
LogP ≤ 52.63
H-Bond Donors ≤ 52
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-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
CID 54580484
N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide
CID 57326443
N-(diaminomethylidene)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
CID 174549208
ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 174549287
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
(5,6,7-trimethoxynaphthalen-2-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110182317
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55740839
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
oxalic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 163326830
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
The IUPAC name of 4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride (CID 174535228) is 4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride is COc1ccc(CN2CCN(Cc3cc(C(=O)N=C(N)N)ccc3Br)CC2)c(OC)c1OC.Cl.
What is the InChIKey of 4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
The InChIKey is FVVIKGOQYVGSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN5O4.ClH/c1-31-19-7-5-16(20(32-2)21(19)33-3)13-28-8-10-29(11-9-28)14-17-12-15(4-6-18(17)24)22(30)27-23(25)26;/h4-7,12H,8-11,13-14H2,1-3H3,(H4,25,26,27,30);1H.
What are the key properties of 4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride has a molecular weight of 556.89 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 174535228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).