N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide

C18H33N3O2S — CID 20771816

IUPACN-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCCSC1CCN(CC2CCC(C(=O)NCCNC(C)=O)CC2)C1
InChIInChI=1S/C18H33N3O2S/c1-3-24-17-8-11-21(13-17)12-15-4-6-16(7-5-15)18(23)20-10-9-19-14(2)22/h15-17H,3-13H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyQOAZVHJCVRNYBA-UHFFFAOYSA-N
MW355.55 g/mol
LogP1.87
Rot. Bonds8

About N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide

N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 20771816) has the molecular formula C18H33N3O2S and a molecular weight of 355.55 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID20771816
Molecular FormulaC18H33N3O2S
Molecular Weight355.55 g/mol
Exact Mass355.23
IUPAC NameN-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCCSC1CCN(CC2CCC(C(=O)NCCNC(C)=O)CC2)C1
InChIInChI=1S/C18H33N3O2S/c1-3-24-17-8-11-21(13-17)12-15-4-6-16(7-5-15)18(23)20-10-9-19-14(2)22/h15-17H,3-13H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyQOAZVHJCVRNYBA-UHFFFAOYSA-N
XLogP1.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 23790627
4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532227
N-butyl-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119930290
1-(2-acetamidoethyl)pyrrolidine-3-carboxylic acid
CID 22322840
N-[[(1R,3aS,7aS)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide
CID 97380295
N-(3-ethoxypropyl)-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide
CID 119930228
N-[[(3S)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95208543
N-[2-[(3-ethylcyclopentyl)amino]ethyl]cyclopropanecarboxamide
CID 115651444
N-[2-[(4-propylcyclohexyl)amino]ethyl]cyclopropanecarboxamide
CID 113218943
4-(aminomethyl)-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide
CID 104963779
N-(2-acetamidoethyl)-2-(cyclopropylmethylamino)acetamide
CID 60867423
4-methyl-N-[2-(propylamino)ethyl]cyclohexane-1-carboxamide
CID 115563516

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (CID 20771816) is N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is CCSC1CCN(CC2CCC(C(=O)NCCNC(C)=O)CC2)C1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is QOAZVHJCVRNYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2S/c1-3-24-17-8-11-21(13-17)12-15-4-6-16(7-5-15)18(23)20-10-9-19-14(2)22/h15-17H,3-13H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 355.55 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20771816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).