[5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate

C29H39Cl2NO3 — CID 67419489

IUPAC[5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate
SMILESCC(C)CC(OC(=O)c1ccc(Cl)cc1)C(CNC(=O)c1ccc(Cl)cc1)(CC(C)C)CC(C)C
InChIInChI=1S/C29H39Cl2NO3/c1-19(2)15-26(35-28(34)23-9-13-25(31)14-10-23)29(16-20(3)4,17-21(5)6)18-32-27(33)22-7-11-24(30)12-8-22/h7-14,19-21,26H,15-18H2,1-6H3,(H,32,33)
InChIKeySVMHNJUFIPMGFZ-UHFFFAOYSA-N
MW520.54 g/mol
LogP8.07
Rot. Bonds12

About [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate

[5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate (PubChem CID 67419489) has the molecular formula C29H39Cl2NO3 and a molecular weight of 520.54 g/mol. Its IUPAC name is [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate
PubChem CID67419489
Molecular FormulaC29H39Cl2NO3
Molecular Weight520.54 g/mol
Exact Mass519.23
IUPAC Name[5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate
SMILESCC(C)CC(OC(=O)c1ccc(Cl)cc1)C(CNC(=O)c1ccc(Cl)cc1)(CC(C)C)CC(C)C
InChIInChI=1S/C29H39Cl2NO3/c1-19(2)15-26(35-28(34)23-9-13-25(31)14-10-23)29(16-20(3)4,17-21(5)6)18-32-27(33)22-7-11-24(30)12-8-22/h7-14,19-21,26H,15-18H2,1-6H3,(H,32,33)
InChIKeySVMHNJUFIPMGFZ-UHFFFAOYSA-N
XLogP8.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate with MolForge

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Related Compounds

4-chloro-N-[2-ethyl-4-methyl-2-(2-methylpropyl)pentyl]benzamide
CID 123692318
[1-[(4-chlorobenzoyl)amino]-5-methyl-2-phenylhexan-3-yl] 4-chlorobenzoate
CID 67419673
N-(2-bromo-4-methylpentyl)-4-chlorobenzamide
CID 107157900
[4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate
CID 67419122
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
[4-[[(4-chlorobenzoyl)amino]methyl]-5,5-dimethylhexan-3-yl] 4-chlorobenzoate
CID 67419476
4-chloro-N-[2-(4-chlorophenoxy)propyl]benzamide
CID 51065326
4-chloro-3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 107989597
[(1S)-1-(2-chlorophenyl)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7879449
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
4-chloro-N-propan-2-ylbenzamide
CID 24045
N-(3-amino-2,2-dimethylpropyl)-4-propan-2-ylbenzamide
CID 115365755

Frequently Asked Questions

What is the IUPAC name of [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate?
The IUPAC name of [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate (CID 67419489) is [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate.
What is the SMILES notation for [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate?
The canonical SMILES for [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate is CC(C)CC(OC(=O)c1ccc(Cl)cc1)C(CNC(=O)c1ccc(Cl)cc1)(CC(C)C)CC(C)C.
What is the InChIKey of [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate?
The InChIKey is SVMHNJUFIPMGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2NO3/c1-19(2)15-26(35-28(34)23-9-13-25(31)14-10-23)29(16-20(3)4,17-21(5)6)18-32-27(33)22-7-11-24(30)12-8-22/h7-14,19-21,26H,15-18H2,1-6H3,(H,32,33).
What are the key properties of [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate?
[5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate has a molecular weight of 520.54 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate is sourced from PubChem (CID 67419489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).