1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

C16H32N6 — CID 111691258

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1cnn(C)c1
InChIInChI=1S/C16H32N6/c1-13(2)22(14(3)4)9-7-8-18-16(17-5)19-10-15-11-20-21(6)12-15/h11-14H,7-10H2,1-6H3,(H2,17,18,19)
InChIKeyIVBPCQRUWXCNGO-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.59
Rot. Bonds8

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111691258) has the molecular formula C16H32N6 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111691258
Molecular FormulaC16H32N6
Molecular Weight308.47 g/mol
Exact Mass308.27
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1cnn(C)c1
InChIInChI=1S/C16H32N6/c1-13(2)22(14(3)4)9-7-8-18-16(17-5)19-10-15-11-20-21(6)12-15/h11-14H,7-10H2,1-6H3,(H2,17,18,19)
InChIKeyIVBPCQRUWXCNGO-UHFFFAOYSA-N
XLogP1.59
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691679
1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110973580
1-(3-cyclopentylpropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551512
1-(4-cyclopentylbutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111608754
2-methyl-1-(4-methylpentyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111943595
N-[(1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28600272
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691981
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111719775
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551664
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111691481
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692427
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111230418

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111691258) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1cnn(C)c1.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is IVBPCQRUWXCNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6/c1-13(2)22(14(3)4)9-7-8-18-16(17-5)19-10-15-11-20-21(6)12-15/h11-14H,7-10H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 308.47 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111691258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).