1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

C17H29ClIN5 — CID 111771969

IUPAC1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1c(Cl)cccc1N1CCN(C)CC1)NC(C)C.I
InChIInChI=1S/C17H28ClN5.HI/c1-13(2)21-17(19-3)20-12-14-15(18)6-5-7-16(14)23-10-8-22(4)9-11-23;/h5-7,13H,8-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyKAWYUBXZWBFUHD-UHFFFAOYSA-N
MW465.81 g/mol
LogP2.78
Rot. Bonds4

About 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111771969) has the molecular formula C17H29ClIN5 and a molecular weight of 465.81 g/mol. Its IUPAC name is 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111771969
Molecular FormulaC17H29ClIN5
Molecular Weight465.81 g/mol
Exact Mass465.12
IUPAC Name1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1c(Cl)cccc1N1CCN(C)CC1)NC(C)C.I
InChIInChI=1S/C17H28ClN5.HI/c1-13(2)21-17(19-3)20-12-14-15(18)6-5-7-16(14)23-10-8-22(4)9-11-23;/h5-7,13H,8-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyKAWYUBXZWBFUHD-UHFFFAOYSA-N
XLogP2.78
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.81
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409600
1-[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 43280415
1-[2-chloro-6-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-methylmethanamine
CID 43281338
1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane
CID 107079656
2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol
CID 43592257
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
[(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol
CID 126817121
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
1-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 43585488
N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63566563
N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine
CID 75440527
N-[[2-chloro-6-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 43280259

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111771969) is 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCc1c(Cl)cccc1N1CCN(C)CC1)NC(C)C.I.
What is the InChIKey of 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is KAWYUBXZWBFUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN5.HI/c1-13(2)21-17(19-3)20-12-14-15(18)6-5-7-16(14)23-10-8-22(4)9-11-23;/h5-7,13H,8-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 465.81 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111771969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).