4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine

C23H36N5+ — CID 159962051

IUPAC4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
SMILESCC[N+]1(CCCc2ccc(N)cc2)CCN(CCNc2ccc(N)cc2)CC1
InChIInChI=1S/C23H36N5/c1-2-28(17-3-4-20-5-7-21(24)8-6-20)18-15-27(16-19-28)14-13-26-23-11-9-22(25)10-12-23/h5-12,26H,2-4,13-19,24-25H2,1H3/q+1
InChIKeyKPVMGKQSKFUSRM-UHFFFAOYSA-N
MW382.58 g/mol
LogP3.05
Rot. Bonds9

About 4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine

4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine (PubChem CID 159962051) has the molecular formula C23H36N5+ and a molecular weight of 382.58 g/mol. Its IUPAC name is 4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
PubChem CID159962051
Molecular FormulaC23H36N5+
Molecular Weight382.58 g/mol
Exact Mass382.30
IUPAC Name4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
SMILESCC[N+]1(CCCc2ccc(N)cc2)CCN(CCNc2ccc(N)cc2)CC1
InChIInChI=1S/C23H36N5/c1-2-28(17-3-4-20-5-7-21(24)8-6-20)18-15-27(16-19-28)14-13-26-23-11-9-22(25)10-12-23/h5-12,26H,2-4,13-19,24-25H2,1H3/q+1
InChIKeyKPVMGKQSKFUSRM-UHFFFAOYSA-N
XLogP3.05
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.58
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
CID 90369191
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
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
4-N-(2-thiomorpholin-4-ylethyl)benzene-1,4-diamine
CID 106324704
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-[4-(4-ethylpiperazin-1-yl)butyl]aniline
CID 94274343
1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine
CID 163815205
1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one
CID 86015263
4-N-[(4-butylphenyl)methyl]benzene-1,4-diamine
CID 59230081
4-N-[3-[4-(trifluoromethyl)phenyl]propyl]benzene-1,4-diamine
CID 170212771
(2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide
CID 176904802
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-fluoroaniline
CID 62575931

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine (CID 159962051) is 4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine is CC[N+]1(CCCc2ccc(N)cc2)CCN(CCNc2ccc(N)cc2)CC1.
What is the InChIKey of 4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine?
The InChIKey is KPVMGKQSKFUSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N5/c1-2-28(17-3-4-20-5-7-21(24)8-6-20)18-15-27(16-19-28)14-13-26-23-11-9-22(25)10-12-23/h5-12,26H,2-4,13-19,24-25H2,1H3/q+1.
What are the key properties of 4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine?
4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine has a molecular weight of 382.58 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine is sourced from PubChem (CID 159962051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).