2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide

C29H56N2O2S — CID 71071692

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide
SMILESCCCCCCCCCCCCCCC(C)C(=O)CSCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C29H56N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-26(2)27(32)24-34-22-21-31-28(33)23-29(25-30)19-16-14-17-20-29/h26H,3-25,30H2,1-2H3,(H,31,33)
InChIKeyNRCCCJNHBBKASD-UHFFFAOYSA-N
MW496.85 g/mol
LogP7.43
Rot. Bonds22

About 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide

2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide (PubChem CID 71071692) has the molecular formula C29H56N2O2S and a molecular weight of 496.85 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide
PubChem CID71071692
Molecular FormulaC29H56N2O2S
Molecular Weight496.85 g/mol
Exact Mass496.41
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide
SMILESCCCCCCCCCCCCCCC(C)C(=O)CSCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C29H56N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-26(2)27(32)24-34-22-21-31-28(33)23-29(25-30)19-16-14-17-20-29/h26H,3-25,30H2,1-2H3,(H,31,33)
InChIKeyNRCCCJNHBBKASD-UHFFFAOYSA-N
XLogP7.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 57.43
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

N-[2-(1-nonyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide
CID 512855
S-(2-acetamidoethyl) 5-methyl-3-oxotetradecanethioate
CID 127021084
2-[1-(acetamidomethyl)cyclohexyl]-N-(2-sulfanylethyl)acetamide
CID 177679692
2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide
CID 25059874
N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide
CID 58165989
[2-(1-Adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium
CID 58841730
N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide
CID 59306057
tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 59780076
tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 59780084
2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide
CID 59780090
2-[1-(aminomethyl)cyclohexyl]-N-(2-methylsulfanylethyl)acetamide
CID 59780098
3,3,7,7-tetramethyl-N,N'-bis(2-propylsulfanylethyl)nonanediamide
CID 59929298

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide (CID 71071692) is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide is CCCCCCCCCCCCCCC(C)C(=O)CSCCNC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide?
The InChIKey is NRCCCJNHBBKASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-26(2)27(32)24-34-22-21-31-28(33)23-29(25-30)19-16-14-17-20-29/h26H,3-25,30H2,1-2H3,(H,31,33).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide has a molecular weight of 496.85 g/mol, XLogP of 7.43, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide is sourced from PubChem (CID 71071692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).