N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride

C24H36Cl2N6O2 — CID 45263705

IUPACN'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCO)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCO)cc3)CC2)cc1
InChIInChI=1S/C24H34N6O2.2ClH/c25-23(27-11-1-17-31)19-3-7-21(8-4-19)29-13-15-30(16-14-29)22-9-5-20(6-10-22)24(26)28-12-2-18-32;;/h3-10,31-32H,1-2,11-18H2,(H2,25,27)(H2,26,28);2*1H
InChIKeyRKYMFIMOBZUIPJ-UHFFFAOYSA-N
MW511.50 g/mol
LogP2.03
Rot. Bonds10

About N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride

N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 45263705) has the molecular formula C24H36Cl2N6O2 and a molecular weight of 511.50 g/mol. Its IUPAC name is N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID45263705
Molecular FormulaC24H36Cl2N6O2
Molecular Weight511.50 g/mol
Exact Mass510.23
IUPAC NameN'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCO)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCO)cc3)CC2)cc1
InChIInChI=1S/C24H34N6O2.2ClH/c25-23(27-11-1-17-31)19-3-7-21(8-4-19)29-13-15-30(16-14-29)22-9-5-20(6-10-22)24(26)28-12-2-18-32;;/h3-10,31-32H,1-2,11-18H2,(H2,25,27)(H2,26,28);2*1H
InChIKeyRKYMFIMOBZUIPJ-UHFFFAOYSA-N
XLogP2.03
TPSA123.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride
CID 15954190
4-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide;trihydrochloride
CID 139714848
4-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 24878688
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
N'-hydroxy-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 43188193
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
CID 107223259
1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide;dihydrochloride
CID 71765990
N'-(4-aminobutyl)benzenecarboximidamide
CID 172789846
N'-hydroxy-4-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 55050027
4-[4-(3-methylbut-2-enyl)piperazin-1-yl]benzamide
CID 56792247
4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
CID 138039616
4-(4-fluorophenyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111059813

Frequently Asked Questions

What is the IUPAC name of N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (CID 45263705) is N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is Cl.Cl.N/C(=N\CCCO)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCO)cc3)CC2)cc1.
What is the InChIKey of N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is RKYMFIMOBZUIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2.2ClH/c25-23(27-11-1-17-31)19-3-7-21(8-4-19)29-13-15-30(16-14-29)22-9-5-20(6-10-22)24(26)28-12-2-18-32;;/h3-10,31-32H,1-2,11-18H2,(H2,25,27)(H2,26,28);2*1H.
What are the key properties of N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 511.50 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 45263705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).