1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine

C16H34N4 — CID 110964985

IUPAC1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(/NCCCCN1CCCC(C)C1)NC(C)(C)C
InChIInChI=1S/C16H34N4/c1-14-9-8-12-20(13-14)11-7-6-10-18-15(17-5)19-16(2,3)4/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyVYPBCVLGDAHLNQ-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.46
Rot. Bonds5

About 1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine

1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 110964985) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
PubChem CID110964985
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(/NCCCCN1CCCC(C)C1)NC(C)(C)C
InChIInChI=1S/C16H34N4/c1-14-9-8-12-20(13-14)11-7-6-10-18-15(17-5)19-16(2,3)4/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyVYPBCVLGDAHLNQ-UHFFFAOYSA-N
XLogP2.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.46
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-tert-butyl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 110964961
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111608351
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110964986
tert-butyl N-[2-[[N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885562
N',3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111143864
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111393169
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136648
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111624516
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111624515
1,2-dimethyl-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]guanidine
CID 124732350
N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376245

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine (CID 110964985) is 1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine is C/N=C(/NCCCCN1CCCC(C)C1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is VYPBCVLGDAHLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-14-9-8-12-20(13-14)11-7-6-10-18-15(17-5)19-16(2,3)4/h14H,6-13H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 282.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 110964985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).