[4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate

C23H27Cl2NO3 — CID 67419476

IUPAC[4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate
SMILESCCC(OC(=O)c1ccc(Cl)cc1)C(CNC(=O)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C23H27Cl2NO3/c1-5-20(29-22(28)16-8-12-18(25)13-9-16)19(23(2,3)4)14-26-21(27)15-6-10-17(24)11-7-15/h6-13,19-20H,5,14H2,1-4H3,(H,26,27)
InChIKeyXULVXWUBOIRRHR-UHFFFAOYSA-N
MW436.38 g/mol
LogP6.02
Rot. Bonds7

About [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate

[4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate (PubChem CID 67419476) has the molecular formula C23H27Cl2NO3 and a molecular weight of 436.38 g/mol. Its IUPAC name is [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate
PubChem CID67419476
Molecular FormulaC23H27Cl2NO3
Molecular Weight436.38 g/mol
Exact Mass435.14
IUPAC Name[4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate
SMILESCCC(OC(=O)c1ccc(Cl)cc1)C(CNC(=O)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C23H27Cl2NO3/c1-5-20(29-22(28)16-8-12-18(25)13-9-16)19(23(2,3)4)14-26-21(27)15-6-10-17(24)11-7-15/h6-13,19-20H,5,14H2,1-4H3,(H,26,27)
InChIKeyXULVXWUBOIRRHR-UHFFFAOYSA-N
XLogP6.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate with MolForge

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Related Compounds

N-(2-tert-butylpentyl)-4-chlorobenzamide
CID 123715047
[1-[(4-chlorobenzoyl)amino]-5-methyl-2-phenylhexan-3-yl] 4-chlorobenzoate
CID 67419673
4-chloro-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]benzamide
CID 166959386
4-chloro-N-(4-chloro-2-ethylbutyl)benzamide
CID 114306518
4-chloro-N-[2-(4-chlorophenoxy)propyl]benzamide
CID 51065326
4-chloro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66106185
4-chloro-N-(2-chloro-3-methoxypropyl)benzamide
CID 114298950
butyl N-[3-[(4-chlorobenzoyl)amino]-2-hydroxypropyl]carbamate
CID 145027142
[5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate
CID 67419489
[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate
CID 121293702
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
4-chloro-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110885428

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate?
The IUPAC name of [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate (CID 67419476) is [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate is CCC(OC(=O)c1ccc(Cl)cc1)C(CNC(=O)c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate?
The InChIKey is XULVXWUBOIRRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO3/c1-5-20(29-22(28)16-8-12-18(25)13-9-16)19(23(2,3)4)14-26-21(27)15-6-10-17(24)11-7-15/h6-13,19-20H,5,14H2,1-4H3,(H,26,27).
What are the key properties of [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate?
[4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate has a molecular weight of 436.38 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 67419476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).