(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide

C16H26BrN3O3 — CID 168944871

IUPAC(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
SMILESCOc1cc(CCNC(=O)[C@@H](N)CCCCN)c(OC)cc1Br
InChIInChI=1S/C16H26BrN3O3/c1-22-14-10-12(17)15(23-2)9-11(14)6-8-20-16(21)13(19)5-3-4-7-18/h9-10,13H,3-8,18-19H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeySEUMVZSRVLTWFZ-ZDUSSCGKSA-N
MW388.31 g/mol
LogP1.58
Rot. Bonds10

About (2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide

(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide (PubChem CID 168944871) has the molecular formula C16H26BrN3O3 and a molecular weight of 388.31 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
PubChem CID168944871
Molecular FormulaC16H26BrN3O3
Molecular Weight388.31 g/mol
Exact Mass387.12
IUPAC Name(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
SMILESCOc1cc(CCNC(=O)[C@@H](N)CCCCN)c(OC)cc1Br
InChIInChI=1S/C16H26BrN3O3/c1-22-14-10-12(17)15(23-2)9-11(14)6-8-20-16(21)13(19)5-3-4-7-18/h9-10,13H,3-8,18-19H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeySEUMVZSRVLTWFZ-ZDUSSCGKSA-N
XLogP1.58
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
CID 129315431
2-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]pentanamide
CID 119316740
2-amino-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]pentanamide
CID 106260897
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
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
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
(2S)-2,6-diamino-N-(methoxymethyl)hexanamide
CID 166782111

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide (CID 168944871) is (2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide is COc1cc(CCNC(=O)[C@@H](N)CCCCN)c(OC)cc1Br.
What is the InChIKey of (2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide?
The InChIKey is SEUMVZSRVLTWFZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26BrN3O3/c1-22-14-10-12(17)15(23-2)9-11(14)6-8-20-16(21)13(19)5-3-4-7-18/h9-10,13H,3-8,18-19H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide?
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide has a molecular weight of 388.31 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide is sourced from PubChem (CID 168944871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).