2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide

C20H29N3O — CID 59572049

IUPAC2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide
SMILESNCCCCC(N)C(=O)Nc1cccc(C#CC2CCCCC2)c1
InChIInChI=1S/C20H29N3O/c21-14-5-4-11-19(22)20(24)23-18-10-6-9-17(15-18)13-12-16-7-2-1-3-8-16/h6,9-10,15-16,19H,1-5,7-8,11,14,21-22H2,(H,23,24)
InChIKeyWXRMXUMKUGEWGF-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.01
Rot. Bonds6

About 2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide

2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide (PubChem CID 59572049) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide.

Molecular Properties

Compound Name2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide
PubChem CID59572049
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide
SMILESNCCCCC(N)C(=O)Nc1cccc(C#CC2CCCCC2)c1
InChIInChI=1S/C20H29N3O/c21-14-5-4-11-19(22)20(24)23-18-10-6-9-17(15-18)13-12-16-7-2-1-3-8-16/h6,9-10,15-16,19H,1-5,7-8,11,14,21-22H2,(H,23,24)
InChIKeyWXRMXUMKUGEWGF-UHFFFAOYSA-N
XLogP3.01
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
CID 70974540
2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
CID 78078643
2-amino-N-(3-ethynylphenyl)hexanamide
CID 60852206
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
2-amino-4-cyclohexyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 59367067
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
N-(3-acetamidophenyl)-2-aminohexanamide
CID 60852572
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825422
(2S)-2,6-diamino-N-(2-hydroxyphenyl)hexanamide
CID 172827982
(2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119327211
N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide
CID 91971301

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide?
The IUPAC name of 2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide (CID 59572049) is 2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide.
What is the SMILES notation for 2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide?
The canonical SMILES for 2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide is NCCCCC(N)C(=O)Nc1cccc(C#CC2CCCCC2)c1.
What is the InChIKey of 2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide?
The InChIKey is WXRMXUMKUGEWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c21-14-5-4-11-19(22)20(24)23-18-10-6-9-17(15-18)13-12-16-7-2-1-3-8-16/h6,9-10,15-16,19H,1-5,7-8,11,14,21-22H2,(H,23,24).
What are the key properties of 2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide?
2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide has a molecular weight of 327.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide is sourced from PubChem (CID 59572049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).