N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide

C26H34Cl2N2O6 — CID 54786049

IUPACN,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide
SMILESCOc1cc(Cl)c(CNC(=O)CCCCCCC(=O)NCc2cc(OC)c(OC)cc2Cl)cc1OC
InChIInChI=1S/C26H34Cl2N2O6/c1-33-21-11-17(19(27)13-23(21)35-3)15-29-25(31)9-7-5-6-8-10-26(32)30-16-18-12-22(34-2)24(36-4)14-20(18)28/h11-14H,5-10,15-16H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyBLIDRTNLYMHBSW-UHFFFAOYSA-N
MW541.47 g/mol
LogP5.30
Rot. Bonds15

About N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide

N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide (PubChem CID 54786049) has the molecular formula C26H34Cl2N2O6 and a molecular weight of 541.47 g/mol. Its IUPAC name is N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide.

Molecular Properties

Compound NameN,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide
PubChem CID54786049
Molecular FormulaC26H34Cl2N2O6
Molecular Weight541.47 g/mol
Exact Mass540.18
IUPAC NameN,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide
SMILESCOc1cc(Cl)c(CNC(=O)CCCCCCC(=O)NCc2cc(OC)c(OC)cc2Cl)cc1OC
InChIInChI=1S/C26H34Cl2N2O6/c1-33-21-11-17(19(27)13-23(21)35-3)15-29-25(31)9-7-5-6-8-10-26(32)30-16-18-12-22(34-2)24(36-4)14-20(18)28/h11-14H,5-10,15-16H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyBLIDRTNLYMHBSW-UHFFFAOYSA-N
XLogP5.30
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]hexanamide
CID 54785381
4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid
CID 54785552
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
7-amino-N-[(4-chloro-2-methoxyphenyl)methyl]heptanamide
CID 119779149
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
CID 119316746
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 54785534
3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 113385120
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
3-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 31948362
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-fluorobenzamide
CID 54785477
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(3-ethylphenoxy)acetamide
CID 54785354
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide
CID 54785826

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide?
The IUPAC name of N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide (CID 54786049) is N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide.
What is the SMILES notation for N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide?
The canonical SMILES for N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide is COc1cc(Cl)c(CNC(=O)CCCCCCC(=O)NCc2cc(OC)c(OC)cc2Cl)cc1OC.
What is the InChIKey of N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide?
The InChIKey is BLIDRTNLYMHBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O6/c1-33-21-11-17(19(27)13-23(21)35-3)15-29-25(31)9-7-5-6-8-10-26(32)30-16-18-12-22(34-2)24(36-4)14-20(18)28/h11-14H,5-10,15-16H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide?
N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide has a molecular weight of 541.47 g/mol, XLogP of 5.30, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide is sourced from PubChem (CID 54786049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).