(2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C18H28N2O4 — CID 129027211

IUPAC(2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CC[C@@](C)(O)C(=O)NCCCCN)=C(C)C1=O
InChIInChI=1S/C18H28N2O4/c1-11-12(2)16(22)14(13(3)15(11)21)7-8-18(4,24)17(23)20-10-6-5-9-19/h24H,5-10,19H2,1-4H3,(H,20,23)/t18-/m1/s1
InChIKeyVPPCRVFZJNRGGV-GOSISDBHSA-N
MW336.43 g/mol
LogP1.18
Rot. Bonds8

About (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

(2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 129027211) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID129027211
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CC[C@@](C)(O)C(=O)NCCCCN)=C(C)C1=O
InChIInChI=1S/C18H28N2O4/c1-11-12(2)16(22)14(13(3)15(11)21)7-8-18(4,24)17(23)20-10-6-5-9-19/h24H,5-10,19H2,1-4H3,(H,20,23)/t18-/m1/s1
InChIKeyVPPCRVFZJNRGGV-GOSISDBHSA-N
XLogP1.18
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 42600625
N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 67160592
N-(4-aminobutyl)-2,2-dimethylbutanamide
CID 62677618
N-(3-aminopropyl)-2-ethyl-2-methylbutanamide
CID 88552246
(2R)-2-amino-N-(4-aminobutyl)-3,3-dimethylbutanamide
CID 103929631
2-amino-N-(4-aminobutyl)-3,3-dimethylbutanamide
CID 76897344
N-(4-aminobutyl)-2,2,3,3,3-pentafluoropropanamide;hydrochloride
CID 140860233
N-(4-aminobutyl)-2-(4-methylphenyl)acetamide
CID 60895939
N-(4-aminobutyl)acetamide;N-(5-aminopentyl)acetamide;N-(3-aminopropyl)acetamide
CID 161046106
N,N'-bis(3-aminopropyl)-2,2,3-trimethylbutanediamide
CID 88553411
N-(8-aminooctyl)-2-methylprop-2-enamide
CID 86094836
N-(4-aminobutyl)-2-(2,6-dimethylphenoxy)acetamide
CID 82335715

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 129027211) is (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(CC[C@@](C)(O)C(=O)NCCCCN)=C(C)C1=O.
What is the InChIKey of (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is VPPCRVFZJNRGGV-GOSISDBHSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-11-12(2)16(22)14(13(3)15(11)21)7-8-18(4,24)17(23)20-10-6-5-9-19/h24H,5-10,19H2,1-4H3,(H,20,23)/t18-/m1/s1.
What are the key properties of (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
(2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 336.43 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 129027211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).