N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C15H30N4O3S — CID 111573671

IUPACN-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCS(=O)(=O)C(C)(C)C)NCCNC(=O)C1CC1
InChIInChI=1S/C15H30N4O3S/c1-5-16-14(18-9-8-17-13(20)12-6-7-12)19-10-11-23(21,22)15(2,3)4/h12H,5-11H2,1-4H3,(H,17,20)(H2,16,18,19)
InChIKeySJTUNBFSIPVCNG-UHFFFAOYSA-N
MW346.50 g/mol
LogP0.28
Rot. Bonds8

About N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111573671) has the molecular formula C15H30N4O3S and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111573671
Molecular FormulaC15H30N4O3S
Molecular Weight346.50 g/mol
Exact Mass346.20
IUPAC NameN-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCS(=O)(=O)C(C)(C)C)NCCNC(=O)C1CC1
InChIInChI=1S/C15H30N4O3S/c1-5-16-14(18-9-8-17-13(20)12-6-7-12)19-10-11-23(21,22)15(2,3)4/h12H,5-11H2,1-4H3,(H,17,20)(H2,16,18,19)
InChIKeySJTUNBFSIPVCNG-UHFFFAOYSA-N
XLogP0.28
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 50.28
H-Bond Donors ≤ 53
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

N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928242
N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928140
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110977680
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
2-(2-tert-butylsulfonylethyl)-1-cyclohexyl-3-ethylguanidine;hydroiodide
CID 111573490
N-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111927159
2-(2-tert-butylsulfonylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111829637
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
CID 111573568
N-[2-[[N-ethyl-N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928219
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111573962
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111573643
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111573737

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111573671) is N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CCS(=O)(=O)C(C)(C)C)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is SJTUNBFSIPVCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O3S/c1-5-16-14(18-9-8-17-13(20)12-6-7-12)19-10-11-23(21,22)15(2,3)4/h12H,5-11H2,1-4H3,(H,17,20)(H2,16,18,19).
What are the key properties of N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 346.50 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111573671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).