N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide

C15H32N4O3S — CID 111634811

IUPACN-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C15H32N4O3S/c1-14(2,3)19-12(20)10-17-13(16-6)18-11-15(4,5)8-9-23(7,21)22/h8-11H2,1-7H3,(H,19,20)(H2,16,17,18)
InChIKeyPYDOKSZCYARHFY-UHFFFAOYSA-N
MW348.51 g/mol
LogP0.53
Rot. Bonds7

About N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111634811) has the molecular formula C15H32N4O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111634811
Molecular FormulaC15H32N4O3S
Molecular Weight348.51 g/mol
Exact Mass348.22
IUPAC NameN-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C15H32N4O3S/c1-14(2,3)19-12(20)10-17-13(16-6)18-11-15(4,5)8-9-23(7,21)22/h8-11H2,1-7H3,(H,19,20)(H2,16,17,18)
InChIKeyPYDOKSZCYARHFY-UHFFFAOYSA-N
XLogP0.53
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-tert-butyl-2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111607489
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383187
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
N-tert-butyl-2-[(N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 75532327
tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate
CID 111776144
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111634731
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111383586
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111634726
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111383585
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111634883

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide (CID 111634811) is N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is PYDOKSZCYARHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O3S/c1-14(2,3)19-12(20)10-17-13(16-6)18-11-15(4,5)8-9-23(7,21)22/h8-11H2,1-7H3,(H,19,20)(H2,16,17,18).
What are the key properties of N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 348.51 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111634811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).