N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide

C14H16Cl2N2O4 — CID 131844426

IUPACN-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide
SMILESCCCC(=O)NC1=C(Cl)C(=O)C(NC(=O)CCC)=C(Cl)C1=O
InChIInChI=1S/C14H16Cl2N2O4/c1-3-5-7(19)17-11-9(15)14(22)12(10(16)13(11)21)18-8(20)6-4-2/h3-6H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyRCDDYOVHUCQAMN-UHFFFAOYSA-N
MW347.20 g/mol
LogP1.87
Rot. Bonds6

About N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide

N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide (PubChem CID 131844426) has the molecular formula C14H16Cl2N2O4 and a molecular weight of 347.20 g/mol. Its IUPAC name is N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide.

Molecular Properties

Compound NameN-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide
PubChem CID131844426
Molecular FormulaC14H16Cl2N2O4
Molecular Weight347.20 g/mol
Exact Mass346.05
IUPAC NameN-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide
SMILESCCCC(=O)NC1=C(Cl)C(=O)C(NC(=O)CCC)=C(Cl)C1=O
InChIInChI=1S/C14H16Cl2N2O4/c1-3-5-7(19)17-11-9(15)14(22)12(10(16)13(11)21)18-8(20)6-4-2/h3-6H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyRCDDYOVHUCQAMN-UHFFFAOYSA-N
XLogP1.87
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide?
The IUPAC name of N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide (CID 131844426) is N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide.
What is the SMILES notation for N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide?
The canonical SMILES for N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide is CCCC(=O)NC1=C(Cl)C(=O)C(NC(=O)CCC)=C(Cl)C1=O.
What is the InChIKey of N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide?
The InChIKey is RCDDYOVHUCQAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4/c1-3-5-7(19)17-11-9(15)14(22)12(10(16)13(11)21)18-8(20)6-4-2/h3-6H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide?
N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide has a molecular weight of 347.20 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide is sourced from PubChem (CID 131844426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).