2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide

C18H33IN4 — CID 110950133

IUPAC2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NC(C)c1ccccc1.I
InChIInChI=1S/C18H32N4.HI/c1-15(2)22(5)14-10-9-13-20-18(19-4)21-16(3)17-11-7-6-8-12-17;/h6-8,11-12,15-16H,9-10,13-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyKYGPHWBGTJDAKE-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.65
Rot. Bonds8

About 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide

2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110950133) has the molecular formula C18H33IN4 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110950133
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NC(C)c1ccccc1.I
InChIInChI=1S/C18H32N4.HI/c1-15(2)22(5)14-10-9-13-20-18(19-4)21-16(3)17-11-7-6-8-12-17;/h6-8,11-12,15-16H,9-10,13-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyKYGPHWBGTJDAKE-UHFFFAOYSA-N
XLogP3.65
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 110954845
1-hexyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948974
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate
CID 110949926
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111389929
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111882777
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide
CID 111227154
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971118
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111216996
2-methyl-1-(2-phenoxyethyl)-3-(1-phenylethyl)guanidine
CID 75532598
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947841
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 110950133) is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide is C/N=C(\NCCCCN(C)C(C)C)NC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is KYGPHWBGTJDAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-15(2)22(5)14-10-9-13-20-18(19-4)21-16(3)17-11-7-6-8-12-17;/h6-8,11-12,15-16H,9-10,13-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide?
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 432.39 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110950133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).