1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C24H36IN5O — CID 110974502

IUPAC1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1ccccc1CN1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C24H35N5O.HI/c1-25-24(26-13-8-18-30-2)27-19-21-9-6-7-10-22(21)20-28-14-16-29(17-15-28)23-11-4-3-5-12-23;/h3-7,9-12H,8,13-20H2,1-2H3,(H2,25,26,27);1H
InChIKeyQRNSVLXWDOHJRE-UHFFFAOYSA-N
MW537.49 g/mol
LogP3.33
Rot. Bonds9

About 1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110974502) has the molecular formula C24H36IN5O and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110974502
Molecular FormulaC24H36IN5O
Molecular Weight537.49 g/mol
Exact Mass537.20
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1ccccc1CN1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C24H35N5O.HI/c1-25-24(26-13-8-18-30-2)27-19-21-9-6-7-10-22(21)20-28-14-16-29(17-15-28)23-11-4-3-5-12-23;/h3-7,9-12H,8,13-20H2,1-2H3,(H2,25,26,27);1H
InChIKeyQRNSVLXWDOHJRE-UHFFFAOYSA-N
XLogP3.33
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111356585
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975661
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976271
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111223679
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111223678
1-(3-methoxypropyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 110973903
1-(3-anilinopropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374094
methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate
CID 111375505
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374906
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271
1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111694028

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110974502) is 1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOC)NCc1ccccc1CN1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QRNSVLXWDOHJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.HI/c1-25-24(26-13-8-18-30-2)27-19-21-9-6-7-10-22(21)20-28-14-16-29(17-15-28)23-11-4-3-5-12-23;/h3-7,9-12H,8,13-20H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110974502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).