2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide

C15H25N3O2S — CID 122440664

IUPAC2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide
SMILESNCCCCC(N)C(=O)NCCOc1ccc(CS)cc1
InChIInChI=1S/C15H25N3O2S/c16-8-2-1-3-14(17)15(19)18-9-10-20-13-6-4-12(11-21)5-7-13/h4-7,14,21H,1-3,8-11,16-17H2,(H,18,19)
InChIKeyKRZGOJAGTNXLBL-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.07
Rot. Bonds10

About 2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide

2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide (PubChem CID 122440664) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide.

Molecular Properties

Compound Name2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide
PubChem CID122440664
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide
SMILESNCCCCC(N)C(=O)NCCOc1ccc(CS)cc1
InChIInChI=1S/C15H25N3O2S/c16-8-2-1-3-14(17)15(19)18-9-10-20-13-6-4-12(11-21)5-7-13/h4-7,14,21H,1-3,8-11,16-17H2,(H,18,19)
InChIKeyKRZGOJAGTNXLBL-UHFFFAOYSA-N
XLogP1.07
TPSA90.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide
CID 158439544
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
2,3-diamino-N-(2-phenoxyethyl)propanamide
CID 59654100
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
(2S)-2,6-diamino-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 141222319
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
(2S)-2,6-diamino-N-[2-(2-propoxyethoxy)ethyl]hexanamide
CID 58954613
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2-amino-N-[3-(4-methylphenoxy)propyl]-4-methylsulfonylbutanamide
CID 119957064

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide?
The IUPAC name of 2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide (CID 122440664) is 2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide.
What is the SMILES notation for 2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide?
The canonical SMILES for 2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide is NCCCCC(N)C(=O)NCCOc1ccc(CS)cc1.
What is the InChIKey of 2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide?
The InChIKey is KRZGOJAGTNXLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c16-8-2-1-3-14(17)15(19)18-9-10-20-13-6-4-12(11-21)5-7-13/h4-7,14,21H,1-3,8-11,16-17H2,(H,18,19).
What are the key properties of 2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide?
2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide has a molecular weight of 311.45 g/mol, XLogP of 1.07, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide is sourced from PubChem (CID 122440664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).