N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide

C17H32N4O2S — CID 109438003

IUPACN-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C17H32N4O2S/c1-3-18-17(20-11-10-19-16(22)13-8-9-13)21-14-6-5-7-15(12-14)24(23)4-2/h13-15H,3-12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyXMMCRUMXKKSMBH-UHFFFAOYSA-N
MW356.54 g/mol
LogP1.15
Rot. Bonds8

About N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide

N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide (PubChem CID 109438003) has the molecular formula C17H32N4O2S and a molecular weight of 356.54 g/mol. Its IUPAC name is N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
PubChem CID109438003
Molecular FormulaC17H32N4O2S
Molecular Weight356.54 g/mol
Exact Mass356.22
IUPAC NameN-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C17H32N4O2S/c1-3-18-17(20-11-10-19-16(22)13-8-9-13)21-14-6-5-7-15(12-14)24(23)4-2/h13-15H,3-12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyXMMCRUMXKKSMBH-UHFFFAOYSA-N
XLogP1.15
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
2-chloro-N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 109438672
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109440895
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 110988228
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109437920

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide (CID 109438003) is N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CCNC(=O)C1CC1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is XMMCRUMXKKSMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2S/c1-3-18-17(20-11-10-19-16(22)13-8-9-13)21-14-6-5-7-15(12-14)24(23)4-2/h13-15H,3-12H2,1-2H3,(H,19,22)(H2,18,20,21).
What are the key properties of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 356.54 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 109438003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).