1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine

C16H28N4 — CID 110965468

IUPAC1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
SMILESC/N=C(/NCCCN(C)c1ccccc1)NC(C)(C)C
InChIInChI=1S/C16H28N4/c1-16(2,3)19-15(17-4)18-12-9-13-20(5)14-10-7-6-8-11-14/h6-8,10-11H,9,12-13H2,1-5H3,(H2,17,18,19)
InChIKeyUFVRZXHCVAKONF-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.48
Rot. Bonds5

About 1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine

1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine (PubChem CID 110965468) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
PubChem CID110965468
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
SMILESC/N=C(/NCCCN(C)c1ccccc1)NC(C)(C)C
InChIInChI=1S/C16H28N4/c1-16(2,3)19-15(17-4)18-12-9-13-20(5)14-10-7-6-8-11-14/h6-8,10-11H,9,12-13H2,1-5H3,(H2,17,18,19)
InChIKeyUFVRZXHCVAKONF-UHFFFAOYSA-N
XLogP2.48
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.48
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

N-tert-butyl-2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]acetamide
CID 111382923
1-(2-ethoxyethyl)-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
CID 111894995
1-(cyclopropylmethyl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111867904
1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111149833
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315553
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904512
2-methyl-1-[3-(N-methylanilino)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137911
N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 110966053
1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 110965595
2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705415
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111235445

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine (CID 110965468) is 1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine is C/N=C(/NCCCN(C)c1ccccc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine?
The InChIKey is UFVRZXHCVAKONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-16(2,3)19-15(17-4)18-12-9-13-20(5)14-10-7-6-8-11-14/h6-8,10-11H,9,12-13H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine?
1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine has a molecular weight of 276.43 g/mol, XLogP of 2.48, 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-[3-(N-methylanilino)propyl]guanidine is sourced from PubChem (CID 110965468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).