N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C23H29NO3 — CID 67159905

IUPACN-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCCC(=O)N(Cc2ccccc2)C(C)C)=C(C)C1=O
InChIInChI=1S/C23H29NO3/c1-15(2)24(14-19-10-7-6-8-11-19)21(25)13-9-12-20-18(5)22(26)16(3)17(4)23(20)27/h6-8,10-11,15H,9,12-14H2,1-5H3
InChIKeyKJNUXABZKRDPAY-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.40
Rot. Bonds7

About N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 67159905) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID67159905
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC NameN-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCCC(=O)N(Cc2ccccc2)C(C)C)=C(C)C1=O
InChIInChI=1S/C23H29NO3/c1-15(2)24(14-19-10-7-6-8-11-19)21(25)13-9-12-20-18(5)22(26)16(3)17(4)23(20)27/h6-8,10-11,15H,9,12-14H2,1-5H3
InChIKeyKJNUXABZKRDPAY-UHFFFAOYSA-N
XLogP4.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 67110637
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961
N-benzyl-4-(2-ethoxyphenoxy)-N-propan-2-ylbutanamide
CID 55377741
N-benzyl-3-(1-phenylethylamino)-N-propan-2-ylpropanamide
CID 109020269
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
N-benzyl-3-(ethylamino)-N-propan-2-ylpropanamide
CID 62833900
N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide
CID 80665156
N-benzyl-3-(2-methylanilino)-N-propan-2-ylpropanamide
CID 109031682
N-benzyl-2-(2-methylphenyl)-N-propan-2-ylacetamide
CID 113098358
N-benzyl-N-butan-2-ylpentanamide
CID 78842113
N-benzyl-N-propan-2-ylacetamide
CID 23534449
N-benzyl-5-piperidin-1-ylsulfonyl-N-propan-2-ylpentanamide
CID 110299822

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 67159905) is N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(CCCC(=O)N(Cc2ccccc2)C(C)C)=C(C)C1=O.
What is the InChIKey of N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is KJNUXABZKRDPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-15(2)24(14-19-10-7-6-8-11-19)21(25)13-9-12-20-18(5)22(26)16(3)17(4)23(20)27/h6-8,10-11,15H,9,12-14H2,1-5H3.
What are the key properties of N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 367.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 67159905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).