2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide

C28H27N3O — CID 70974540

IUPAC2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
SMILESNCCCCC(N)C(=O)Nc1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1
InChIInChI=1S/C28H27N3O/c29-18-8-7-13-27(30)28(32)31-26-20-24(16-14-22-9-3-1-4-10-22)19-25(21-26)17-15-23-11-5-2-6-12-23/h1-6,9-12,19-21,27H,7-8,13,18,29-30H2,(H,31,32)
InChIKeyONHMYZMJOYJDCF-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.88
Rot. Bonds6

About 2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide

2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide (PubChem CID 70974540) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide.

Molecular Properties

Compound Name2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
PubChem CID70974540
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
SMILESNCCCCC(N)C(=O)Nc1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1
InChIInChI=1S/C28H27N3O/c29-18-8-7-13-27(30)28(32)31-26-20-24(16-14-22-9-3-1-4-10-22)19-25(21-26)17-15-23-11-5-2-6-12-23/h1-6,9-12,19-21,27H,7-8,13,18,29-30H2,(H,31,32)
InChIKeyONHMYZMJOYJDCF-UHFFFAOYSA-N
XLogP3.88
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.88
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-(2-cyclohexylethynyl)phenyl]hexanamide
CID 59572049
2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
CID 78078643
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
(2S)-2,6-diamino-N-(2-hydroxyphenyl)hexanamide
CID 172827982
(2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide
CID 21359233
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
2-amino-N-(3-ethynylphenyl)hexanamide
CID 60852206
(2S)-2,6-diamino-N-(benzenesulfonyl)hexanamide
CID 67920805
S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate
CID 86726299
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide
CID 71000877

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide?
The IUPAC name of 2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide (CID 70974540) is 2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide.
What is the SMILES notation for 2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide?
The canonical SMILES for 2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide is NCCCCC(N)C(=O)Nc1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1.
What is the InChIKey of 2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide?
The InChIKey is ONHMYZMJOYJDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c29-18-8-7-13-27(30)28(32)31-26-20-24(16-14-22-9-3-1-4-10-22)19-25(21-26)17-15-23-11-5-2-6-12-23/h1-6,9-12,19-21,27H,7-8,13,18,29-30H2,(H,31,32).
What are the key properties of 2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide?
2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide has a molecular weight of 421.54 g/mol, XLogP of 3.88, 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-[3,5-bis(2-phenylethynyl)phenyl]hexanamide is sourced from PubChem (CID 70974540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).