1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

C18H30N4 — CID 111719476

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCCC(C)N(C)Cc1ccccc1)NC1CC1C
InChIInChI=1S/C18H30N4/c1-14-12-17(14)21-18(19-3)20-11-10-15(2)22(4)13-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H2,19,20,21)
InChIKeyGBVRPQDJHGHBSR-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.47
Rot. Bonds7

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111719476) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111719476
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCCC(C)N(C)Cc1ccccc1)NC1CC1C
InChIInChI=1S/C18H30N4/c1-14-12-17(14)21-18(19-3)20-11-10-15(2)22(4)13-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H2,19,20,21)
InChIKeyGBVRPQDJHGHBSR-UHFFFAOYSA-N
XLogP2.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111838030
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979
1-[3-[benzyl(methyl)amino]butyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836689
1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111719326

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (CID 111719476) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is C/N=C(\NCCC(C)N(C)Cc1ccccc1)NC1CC1C.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is GBVRPQDJHGHBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-14-12-17(14)21-18(19-3)20-11-10-15(2)22(4)13-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 302.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 111719476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).