1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

C18H31IN4 — CID 111198653

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C18H30N4.HI/c1-19-18(21-14-17(22(2)3)16-11-12-16)20-13-7-10-15-8-5-4-6-9-15;/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyNBBSURBVVFTHEV-UHFFFAOYSA-N
MW430.38 g/mol
LogP2.74
Rot. Bonds8

About 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111198653) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111198653
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C18H30N4.HI/c1-19-18(21-14-17(22(2)3)16-11-12-16)20-13-7-10-15-8-5-4-6-9-15;/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyNBBSURBVVFTHEV-UHFFFAOYSA-N
XLogP2.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.74
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-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
CID 111011272
3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668519
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835974
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111355038
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198839
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900559
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359913
1-[(2R)-2-[benzyl(methyl)amino]-2-cyclopropylethyl]-2,3-dimethylguanidine
CID 129399278
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199961
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199767
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002730
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199917

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111198653) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccccc1)NCC(C1CC1)N(C)C.I.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is NBBSURBVVFTHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-19-18(21-14-17(22(2)3)16-11-12-16)20-13-7-10-15-8-5-4-6-9-15;/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111198653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).