1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

C23H32ClN5O — CID 109409600

IUPAC1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(/NCc1c(Cl)cccc1N1CCN(C)CC1)NCC(CO)c1ccccc1
InChIInChI=1S/C23H32ClN5O/c1-25-23(26-15-19(17-30)18-7-4-3-5-8-18)27-16-20-21(24)9-6-10-22(20)29-13-11-28(2)12-14-29/h3-10,19,30H,11-17H2,1-2H3,(H2,25,26,27)
InChIKeySWQJBRBEQHUIGW-UHFFFAOYSA-N
MW430.00 g/mol
LogP2.53
Rot. Bonds7

About 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (PubChem CID 109409600) has the molecular formula C23H32ClN5O and a molecular weight of 430.00 g/mol. Its IUPAC name is 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
PubChem CID109409600
Molecular FormulaC23H32ClN5O
Molecular Weight430.00 g/mol
Exact Mass429.23
IUPAC Name1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(/NCc1c(Cl)cccc1N1CCN(C)CC1)NCC(CO)c1ccccc1
InChIInChI=1S/C23H32ClN5O/c1-25-23(26-15-19(17-30)18-7-4-3-5-8-18)27-16-20-21(24)9-6-10-22(20)29-13-11-28(2)12-14-29/h3-10,19,30H,11-17H2,1-2H3,(H2,25,26,27)
InChIKeySWQJBRBEQHUIGW-UHFFFAOYSA-N
XLogP2.53
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111771969
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109408695
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 109410167
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109409652
1-[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 43280415
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 109410091
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109408702
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 109409252
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410103
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410102
1-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410766

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (CID 109409600) is 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is C/N=C(/NCc1c(Cl)cccc1N1CCN(C)CC1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The InChIKey is SWQJBRBEQHUIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O/c1-25-23(26-15-19(17-30)18-7-4-3-5-8-18)27-16-20-21(24)9-6-10-22(20)29-13-11-28(2)12-14-29/h3-10,19,30H,11-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine has a molecular weight of 430.00 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109409600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).