N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride

C23H36Cl5N5O2 — CID 3070152

IUPACN-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride
SMILESCOc1ccccc1N1CCN(CCCOc2ccc(NC3=NCCN3)cc2)CC1.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C23H31N5O2.5ClH/c1-29-22-6-3-2-5-21(22)28-16-14-27(15-17-28)13-4-18-30-20-9-7-19(8-10-20)26-23-24-11-12-25-23;;;;;/h2-3,5-10H,4,11-18H2,1H3,(H2,24,25,26);5*1H
InChIKeyMRIYZJRVMHMSDX-UHFFFAOYSA-N
MW591.84 g/mol
LogP4.77
Rot. Bonds8

About N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride

N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride (PubChem CID 3070152) has the molecular formula C23H36Cl5N5O2 and a molecular weight of 591.84 g/mol. Its IUPAC name is N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride.

Molecular Properties

Compound NameN-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride
PubChem CID3070152
Molecular FormulaC23H36Cl5N5O2
Molecular Weight591.84 g/mol
Exact Mass589.13
IUPAC NameN-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride
SMILESCOc1ccccc1N1CCN(CCCOc2ccc(NC3=NCCN3)cc2)CC1.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C23H31N5O2.5ClH/c1-29-22-6-3-2-5-21(22)28-16-14-27(15-17-28)13-4-18-30-20-9-7-19(8-10-20)26-23-24-11-12-25-23;;;;;/h2-3,5-10H,4,11-18H2,1H3,(H2,24,25,26);5*1H
InChIKeyMRIYZJRVMHMSDX-UHFFFAOYSA-N
XLogP4.77
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.84
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
1-(2-methoxyphenyl)-4-[4-[4-(tetrazol-2-ylmethyl)phenoxy]butyl]piperazine
CID 44538141
2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3,4-oxadiazole
CID 13062009
3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea
CID 44538852
1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine
CID 44538453
1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine
CID 66909941
1-(2-methoxyphenyl)-4-[4-[4-[(5-methyltetrazol-1-yl)methyl]phenoxy]butyl]piperazine
CID 44538353
1-[4-[4-[2-(1,3-dihydrotetrazol-2-yl)ethyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine
CID 143901767
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2H-benzotriazole
CID 11233507
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
N-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]pentanamide
CID 139749928

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride?
The IUPAC name of N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride (CID 3070152) is N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride.
What is the SMILES notation for N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride?
The canonical SMILES for N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride is COc1ccccc1N1CCN(CCCOc2ccc(NC3=NCCN3)cc2)CC1.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride?
The InChIKey is MRIYZJRVMHMSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.5ClH/c1-29-22-6-3-2-5-21(22)28-16-14-27(15-17-28)13-4-18-30-20-9-7-19(8-10-20)26-23-24-11-12-25-23;;;;;/h2-3,5-10H,4,11-18H2,1H3,(H2,24,25,26);5*1H.
What are the key properties of N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride?
N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride has a molecular weight of 591.84 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-imidazol-2-amine;pentahydrochloride is sourced from PubChem (CID 3070152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).