4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide

C27H46N6 — CID 161114230

IUPAC4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide
SMILESCC[N+]1(CCCNc2ccc(N)c(C)c2)CCN(CCCNc2ccc(N)c(C)c2)CC1.[CH3-]
InChIInChI=1S/C26H43N6.CH3/c1-4-32(16-6-12-30-24-8-10-26(28)22(3)20-24)17-14-31(15-18-32)13-5-11-29-23-7-9-25(27)21(2)19-23;/h7-10,19-20,29-30H,4-6,11-18,27-28H2,1-3H3;1H3/q+1;-1
InChIKeyUKCIDQZTANBVFG-UHFFFAOYSA-N
MW454.71 g/mol
LogP4.37
Rot. Bonds11

About 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide

4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide (PubChem CID 161114230) has the molecular formula C27H46N6 and a molecular weight of 454.71 g/mol. Its IUPAC name is 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide.

Molecular Properties

Compound Name4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide
PubChem CID161114230
Molecular FormulaC27H46N6
Molecular Weight454.71 g/mol
Exact Mass454.38
IUPAC Name4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide
SMILESCC[N+]1(CCCNc2ccc(N)c(C)c2)CCN(CCCNc2ccc(N)c(C)c2)CC1.[CH3-]
InChIInChI=1S/C26H43N6.CH3/c1-4-32(16-6-12-30-24-8-10-26(28)22(3)20-24)17-14-31(15-18-32)13-5-11-29-23-7-9-25(27)21(2)19-23;/h7-10,19-20,29-30H,4-6,11-18,27-28H2,1-3H3;1H3/q+1;-1
InChIKeyUKCIDQZTANBVFG-UHFFFAOYSA-N
XLogP4.37
TPSA79.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide with MolForge

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

Launch Full Analysis

Related Compounds

4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine
CID 90369253
4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
CID 159962051
2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
CID 63677568
2-methyl-4-N-[6-(methylamino)hexyl]benzene-1,4-diamine
CID 163790181
bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide
CID 157300154
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
CID 69450838
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,3-diamine
CID 62911471
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
2-amino-5-(3-morpholin-4-ylpropylamino)benzonitrile
CID 115499071

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide?
The IUPAC name of 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide (CID 161114230) is 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide.
What is the SMILES notation for 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide?
The canonical SMILES for 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide is CC[N+]1(CCCNc2ccc(N)c(C)c2)CCN(CCCNc2ccc(N)c(C)c2)CC1.[CH3-].
What is the InChIKey of 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide?
The InChIKey is UKCIDQZTANBVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N6.CH3/c1-4-32(16-6-12-30-24-8-10-26(28)22(3)20-24)17-14-31(15-18-32)13-5-11-29-23-7-9-25(27)21(2)19-23;/h7-10,19-20,29-30H,4-6,11-18,27-28H2,1-3H3;1H3/q+1;-1.
What are the key properties of 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide?
4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide has a molecular weight of 454.71 g/mol, XLogP of 4.37, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide is sourced from PubChem (CID 161114230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).