1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C20H30IN5 — CID 111286620

IUPAC1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCNc1ccccn1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H29N5.HI/c1-17-10-4-5-11-18(17)16-25(3)20(21-2)24-15-9-8-14-23-19-12-6-7-13-22-19;/h4-7,10-13H,8-9,14-16H2,1-3H3,(H,21,24)(H,22,23);1H
InChIKeyNBGHYYUCLBRXRZ-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.91
Rot. Bonds8

About 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111286620) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
PubChem CID111286620
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCNc1ccccn1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H29N5.HI/c1-17-10-4-5-11-18(17)16-25(3)20(21-2)24-15-9-8-14-23-19-12-6-7-13-22-19;/h4-7,10-13H,8-9,14-16H2,1-3H3,(H,21,24)(H,22,23);1H
InChIKeyNBGHYYUCLBRXRZ-UHFFFAOYSA-N
XLogP3.91
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(4-ethoxybutyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286892
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-quinolin-8-ylethyl)guanidine
CID 111287395
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402108
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286636
3-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111287028
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111286656
3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287364
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287484
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111882941
2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111943538
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287441

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111286620) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is C/N=C(\NCCCCNc1ccccn1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The InChIKey is NBGHYYUCLBRXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-17-10-4-5-11-18(17)16-25(3)20(21-2)24-15-9-8-14-23-19-12-6-7-13-22-19;/h4-7,10-13H,8-9,14-16H2,1-3H3,(H,21,24)(H,22,23);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111286620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).