4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C32H42ClN3O5 — CID 118010074

IUPAC4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCN(C)C2=O)c(C)c1)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C32H42ClN3O5/c1-4-28(25-10-12-27(33)13-11-25)35(20-23-5-8-26(9-6-23)31(38)39)21-24-7-14-29(22(2)19-24)41-18-17-36-30(37)15-16-34(3)32(36)40/h7,10-14,19,23,26,28H,4-6,8-9,15-18,20-21H2,1-3H3,(H,38,39)
InChIKeyVHYAQWALMDTPPN-UHFFFAOYSA-N
MW584.16 g/mol
LogP6.16
Rot. Bonds12

About 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118010074) has the molecular formula C32H42ClN3O5 and a molecular weight of 584.16 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118010074
Molecular FormulaC32H42ClN3O5
Molecular Weight584.16 g/mol
Exact Mass583.28
IUPAC Name4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCN(C)C2=O)c(C)c1)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C32H42ClN3O5/c1-4-28(25-10-12-27(33)13-11-25)35(20-23-5-8-26(9-6-23)31(38)39)21-24-7-14-29(22(2)19-24)41-18-17-36-30(37)15-16-34(3)32(36)40/h7,10-14,19,23,26,28H,4-6,8-9,15-18,20-21H2,1-3H3,(H,38,39)
InChIKeyVHYAQWALMDTPPN-UHFFFAOYSA-N
XLogP6.16
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.16
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118010074) is 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCN(C)C2=O)c(C)c1)CC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VHYAQWALMDTPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN3O5/c1-4-28(25-10-12-27(33)13-11-25)35(20-23-5-8-26(9-6-23)31(38)39)21-24-7-14-29(22(2)19-24)41-18-17-36-30(37)15-16-34(3)32(36)40/h7,10-14,19,23,26,28H,4-6,8-9,15-18,20-21H2,1-3H3,(H,38,39).
What are the key properties of 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 584.16 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118010074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).