1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine

C13H28N4 — CID 124841464

IUPAC1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine
SMILESC/N=C(\N)NCCCCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C13H28N4/c1-11-8-12(2)10-17(9-11)7-5-4-6-16-13(14)15-3/h11-12H,4-10H2,1-3H3,(H3,14,15,16)/t11-,12+
InChIKeyAOLBSFQWBAPKCQ-TXEJJXNPSA-N
MW240.39 g/mol
LogP1.28
Rot. Bonds5

About 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine

1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine (PubChem CID 124841464) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine
PubChem CID124841464
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine
SMILESC/N=C(\N)NCCCCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C13H28N4/c1-11-8-12(2)10-17(9-11)7-5-4-6-16-13(14)15-3/h11-12H,4-10H2,1-3H3,(H3,14,15,16)/t11-,12+
InChIKeyAOLBSFQWBAPKCQ-TXEJJXNPSA-N
XLogP1.28
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.28
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'}

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Related Compounds

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-propylguanidine;hydroiodide
CID 111060442
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-propylguanidine
CID 111057510
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide
CID 94050726
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 51131455
3-amino-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]cyclopentane-1-carboxamide
CID 119852751
1-(cyclopropylmethyl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine
CID 111870571
3-amino-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119852750
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 70842274
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415394
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946144
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739753
1-amino-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]cyclopentane-1-carboxamide
CID 119852759

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine?
The IUPAC name of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine (CID 124841464) is 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine.
What is the SMILES notation for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine?
The canonical SMILES for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine is C/N=C(\N)NCCCCN1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine?
The InChIKey is AOLBSFQWBAPKCQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H28N4/c1-11-8-12(2)10-17(9-11)7-5-4-6-16-13(14)15-3/h11-12H,4-10H2,1-3H3,(H3,14,15,16)/t11-,12+.
What are the key properties of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine?
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine has a molecular weight of 240.39 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine is sourced from PubChem (CID 124841464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).