1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide

C20H39N5O2S — CID 109440997

IUPAC1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H39N5O2S/c1-3-22-20(24-17-9-5-10-18(14-17)28(27)4-2)23-11-7-13-25-12-6-8-16(15-25)19(21)26/h16-18H,3-15H2,1-2H3,(H2,21,26)(H2,22,23,24)
InChIKeyZMSVKCQHSLSGNV-UHFFFAOYSA-N
MW413.63 g/mol
LogP1.21
Rot. Bonds9

About 1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide

1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide (PubChem CID 109440997) has the molecular formula C20H39N5O2S and a molecular weight of 413.63 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide
PubChem CID109440997
Molecular FormulaC20H39N5O2S
Molecular Weight413.63 g/mol
Exact Mass413.28
IUPAC Name1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H39N5O2S/c1-3-22-20(24-17-9-5-10-18(14-17)28(27)4-2)23-11-7-13-25-12-6-8-16(15-25)19(21)26/h16-18H,3-15H2,1-2H3,(H2,21,26)(H2,22,23,24)
InChIKeyZMSVKCQHSLSGNV-UHFFFAOYSA-N
XLogP1.21
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 51.21
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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 109436986
1-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 110957961
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114
1-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 110986288
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109438003
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438543
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 109440375
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440999

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide (CID 109440997) is 1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide is CCN/C(=N\CCCN1CCCC(C(N)=O)C1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide?
The InChIKey is ZMSVKCQHSLSGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O2S/c1-3-22-20(24-17-9-5-10-18(14-17)28(27)4-2)23-11-7-13-25-12-6-8-16(15-25)19(21)26/h16-18H,3-15H2,1-2H3,(H2,21,26)(H2,22,23,24).
What are the key properties of 1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide?
1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide has a molecular weight of 413.63 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 109440997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).