(2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide

C26H30N2O5 — CID 11532494

IUPAC(2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](O)[C@@H](O)C(=O)NCCCCOc1cccc2ccccc12
InChIInChI=1S/C26H30N2O5/c1-28(18-19-10-3-2-4-11-19)26(32)24(30)23(29)25(31)27-16-7-8-17-33-22-15-9-13-20-12-5-6-14-21(20)22/h2-6,9-15,23-24,29-30H,7-8,16-18H2,1H3,(H,27,31)/t23-,24-/m1/s1
InChIKeyWSDVEPOFUOQABB-DNQXCXABSA-N
MW450.54 g/mol
LogP2.50
Rot. Bonds11

About (2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide

(2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide (PubChem CID 11532494) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide
PubChem CID11532494
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](O)[C@@H](O)C(=O)NCCCCOc1cccc2ccccc12
InChIInChI=1S/C26H30N2O5/c1-28(18-19-10-3-2-4-11-19)26(32)24(30)23(29)25(31)27-16-7-8-17-33-22-15-9-13-20-12-5-6-14-21(20)22/h2-6,9-15,23-24,29-30H,7-8,16-18H2,1H3,(H,27,31)/t23-,24-/m1/s1
InChIKeyWSDVEPOFUOQABB-DNQXCXABSA-N
XLogP2.50
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.50
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-benzyl-N-methyl-3-naphthalen-1-yloxypropan-1-amine
CID 2182565
(2R)-N-(2-naphthalen-1-yloxyethyl)-2,3-diphenylpropanamide
CID 27154473
2-[benzyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propylpropanamide
CID 132662254
2-benzylsulfanyl-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220464
N-methyl-3-naphthalen-1-yloxypropan-1-amine;oxalic acid
CID 2949357
1-benzyl-3-[4-(4-fluorophenoxy)butyl]-1-methylurea
CID 33403769
2-[methyl(2-naphthalen-1-yloxyethyl)amino]propanoic acid;hydrochloride
CID 119912986
2-(2-methylphenoxy)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220515
N-[(2-hydroxyphenyl)methyl]-N-methyl-4-naphthalen-1-yloxybutanamide
CID 60518694
N,N-dimethyl-4-naphthalen-1-yloxybutanamide
CID 60769263
N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133258903
N-methylmethanamine;1-(3-phenylpropoxy)naphthalene
CID 142048688

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide?
The IUPAC name of (2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide (CID 11532494) is (2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide.
What is the SMILES notation for (2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide?
The canonical SMILES for (2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide is CN(Cc1ccccc1)C(=O)[C@H](O)[C@@H](O)C(=O)NCCCCOc1cccc2ccccc12.
What is the InChIKey of (2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide?
The InChIKey is WSDVEPOFUOQABB-DNQXCXABSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-28(18-19-10-3-2-4-11-19)26(32)24(30)23(29)25(31)27-16-7-8-17-33-22-15-9-13-20-12-5-6-14-21(20)22/h2-6,9-15,23-24,29-30H,7-8,16-18H2,1H3,(H,27,31)/t23-,24-/m1/s1.
What are the key properties of (2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide?
(2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide has a molecular weight of 450.54 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-benzyl-2,3-dihydroxy-N-methyl-N'-(4-naphthalen-1-yloxybutyl)butanediamide is sourced from PubChem (CID 11532494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).