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

C23H31N5O4 — CID 54580484

IUPACN-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCN(Cc3ccccc3C(=O)N=C(N)N)CC2)c(OC)c1OC
InChIInChI=1S/C23H31N5O4/c1-30-19-9-8-17(20(31-2)21(19)32-3)15-28-12-10-27(11-13-28)14-16-6-4-5-7-18(16)22(29)26-23(24)25/h4-9H,10-15H2,1-3H3,(H4,24,25,26,29)
InChIKeyUVRFAZOBESQBML-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.44
Rot. Bonds8

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

N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide (PubChem CID 54580484) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
PubChem CID54580484
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC NameN-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCN(Cc3ccccc3C(=O)N=C(N)N)CC2)c(OC)c1OC
InChIInChI=1S/C23H31N5O4/c1-30-19-9-8-17(20(31-2)21(19)32-3)15-28-12-10-27(11-13-28)14-16-6-4-5-7-18(16)22(29)26-23(24)25/h4-9H,10-15H2,1-3H3,(H4,24,25,26,29)
InChIKeyUVRFAZOBESQBML-UHFFFAOYSA-N
XLogP1.44
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.44
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)-5-methylsulfonyl-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
CID 174549208
4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
CID 174535228
N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide
CID 57326443
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
1-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 135293907
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127805
oxalic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 163326830
(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127696
methyl N-[(2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanoyl]carbamate
CID 9127899
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide (CID 54580484) is N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide is COc1ccc(CN2CCN(Cc3ccccc3C(=O)N=C(N)N)CC2)c(OC)c1OC.
What is the InChIKey of N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is UVRFAZOBESQBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-30-19-9-8-17(20(31-2)21(19)32-3)15-28-12-10-27(11-13-28)14-16-6-4-5-7-18(16)22(29)26-23(24)25/h4-9H,10-15H2,1-3H3,(H4,24,25,26,29).
What are the key properties of N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?
N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 441.53 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 54580484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).