1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C20H36IN5O — CID 111930943

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N(C)C)cc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C20H35N5O.HI/c1-16(2)19(25-10-12-26-13-11-25)15-23-20(21-3)22-14-17-6-8-18(9-7-17)24(4)5;/h6-9,16,19H,10-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyPZAWAWNTIZZVMT-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.39
Rot. Bonds7

About 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111930943) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111930943
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N(C)C)cc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C20H35N5O.HI/c1-16(2)19(25-10-12-26-13-11-25)15-23-20(21-3)22-14-17-6-8-18(9-7-17)24(4)5;/h6-9,16,19H,10-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyPZAWAWNTIZZVMT-UHFFFAOYSA-N
XLogP2.39
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931554
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931229
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111131389
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930407
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111930951
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283583
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111845489
1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111883446
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111930158
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931007

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111930943) is 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(N(C)C)cc1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is PZAWAWNTIZZVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-16(2)19(25-10-12-26-13-11-25)15-23-20(21-3)22-14-17-6-8-18(9-7-17)24(4)5;/h6-9,16,19H,10-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111930943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).