N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide

C18H25Cl2NO5 — CID 14415095

IUPACN,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide
SMILESCOC1=C(OC)C(=O)C(C(C)(C)CC(=O)N(CCCl)CCCl)=C(C)C1=O
InChIInChI=1S/C18H25Cl2NO5/c1-11-13(15(24)17(26-5)16(25-4)14(11)23)18(2,3)10-12(22)21(8-6-19)9-7-20/h6-10H2,1-5H3
InChIKeyAETQCNYRTFTNEV-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.68
Rot. Bonds9

About N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide

N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide (PubChem CID 14415095) has the molecular formula C18H25Cl2NO5 and a molecular weight of 406.31 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide
PubChem CID14415095
Molecular FormulaC18H25Cl2NO5
Molecular Weight406.31 g/mol
Exact Mass405.11
IUPAC NameN,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide
SMILESCOC1=C(OC)C(=O)C(C(C)(C)CC(=O)N(CCCl)CCCl)=C(C)C1=O
InChIInChI=1S/C18H25Cl2NO5/c1-11-13(15(24)17(26-5)16(25-4)14(11)23)18(2,3)10-12(22)21(8-6-19)9-7-20/h6-10H2,1-5H3
InChIKeyAETQCNYRTFTNEV-UHFFFAOYSA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide?
The IUPAC name of N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide (CID 14415095) is N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide.
What is the SMILES notation for N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide?
The canonical SMILES for N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide is COC1=C(OC)C(=O)C(C(C)(C)CC(=O)N(CCCl)CCCl)=C(C)C1=O.
What is the InChIKey of N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide?
The InChIKey is AETQCNYRTFTNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO5/c1-11-13(15(24)17(26-5)16(25-4)14(11)23)18(2,3)10-12(22)21(8-6-19)9-7-20/h6-10H2,1-5H3.
What are the key properties of N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide?
N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide has a molecular weight of 406.31 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide is sourced from PubChem (CID 14415095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).